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

• ChemBase编号: 619848
• 分子式: C35H41N3O3
• 平均质量: 551.71834
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.169458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1252472
• LogD (pH = 7.4): 3.7681527
• Log P: 4.132973
• 摩尔折射率: 162.9066 cm^3
• 极化性: 62.714302 Å^3
• 极化表面积: 81.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 4.03
• LOG S: -7.96
• 极化表面积: 85.43 Å^2