N-(adamantan-2-yl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 619848
• Molecular Formular: C35H41N3O3
• Molecular Mass: 551.71834
• Monoisotopic Mass: 551.31479219
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C35H41N3O3/c39-33-31(34(40)37-32-25-18-23-17-24(20-25)21-26(32)19-23)12-11-30(36-33)22-38-15-13-29(14-16-38)35(41,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,23-26,29,32,41H,13-22H2,(H,36,39)(H,37,40)
• InChIKey: FOHYHENEBLXPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-yl)-6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-2-adamantyl-6-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 10.169458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1252472
• LogD (pH = 7.4): 3.7681527
• Log P: 4.132973
• Molar Refractivity: 162.9066 cm^3
• Polarizability: 62.714302 Å^3
• Polar Surface Area: 81.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 4.03
• LOG S: -7.96
• Polar Surface Area: 85.43 Å^2