Chemical : (2,2,3,3,4,4,5,5,6,6-~2~H_10_)-1,4'-Bipiperidine
Casrn : 718613-20-8 |
MolName : (2,2,3,3,4,4,5,5,6,6-~2~H_10_)-1,4'-Bipiperidine |
MolecularFormula : C10H10N2D10 |
Smiles : [2H]C1([2H])C([2H])([2H])C([2H])([2H])N(C2CCNCC2)C([2H])([2H])C1([2H])[2H] |
InChI : InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/i1D2,2D2,3D2,8D2,9D2 |
InChIK : QDVBKXJMLILLLB-YRRFPNITSA-N |
CanonicalSyTyLFy : 1968b80161c99eef |
TotalMolweight : 178.344 |
Molweight : 178.344 |
MonoisotopicMass : 178.224398 |
CLogP : 1.2456 |
CLogS : -1.312 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 144.6 |
Relative PSA : 0.1038 |
PolarSurfaceArea : 15.27 |
Druglikeness : 1.8098 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.40909 |
Molecula Flexibility : 0.32888 |
Molecular Complexity : 0.83847 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 12 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 12 |
Symmetricatoms : 11 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |