1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 839305
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncccc1C)CC1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-7-5-11-22-18(16)13-21-15-20(25)10-6-12-23(19(20)24)14-17-8-3-2-4-9-17/h5,7,11,17,21,25H,2-4,6,8-10,12-15H2,1H3
• InChIKey: QKZZXLQTKGYCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03309459
• LogD (pH = 7.4): 1.7059281
• Log P: 2.1451013
• Molar Refractivity: 98.6566 cm^3
• Polarizability: 38.86978 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -3.78
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6