Chemical : (1-pyrimidin-2-ylpiperidin-3-yl)methanol
Casrn : 419557-05-4 |
MolName : (1-pyrimidin-2-ylpiperidin-3-yl)methanol |
MolecularFormula : C10H15N3O |
Smiles : OCC(CCC1)CN1c1ncccn1 |
InChI : InChI=1S/C10H15N3O/c14-8-9-3-1-6-13(7-9)10-11-4-2-5-12-10/h2,4-5,9,14H,1,3,6-8H2/t9-/m0/s1 |
InChIK : ALKWULXIMAKWHB-VIFPVBQESA-N |
CanonicalSyTyLFy : 6a3d7ee4731c907b |
TotalMolweight : 193.249 |
Molweight : 193.249 |
MonoisotopicMass : 193.121512 |
CLogP : 0.6415 |
CLogS : -1.528 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 155.23 |
Relative PSA : 0.2486 |
PolarSurfaceArea : 49.25 |
Druglikeness : -1.104 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.39142 |
Molecular Complexity : 0.60693 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |