N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 375729
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(c2cc(ccc2)C)cc1)O)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O2/c1-18-3-2-4-22(15-18)20-7-5-19(6-8-20)16-28-14-11-23(24(29)17-28)27-25(30)21-9-12-26-13-10-21/h2-10,12-13,15,23-24,29H,11,14,16-17H2,1H3,(H,27,30)/t23-,24-/m1/s1
• InChIKey: VANOQAJLCBZATA-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(3'-methylbiphenyl-4-yl)methyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3794975
• LogD (pH = 7.4): 2.1561182
• Log P: 3.051521
• 摩尔折射率: 119.2144 cm^3
• 极化性: 47.068405 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.22
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5