N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 445564
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc(Cl)ccc2)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C28H32ClN3O2/c1-31(28(33)26-11-3-4-14-30-26)27(19-21-7-6-10-25(18-21)34-2)23-12-15-32(16-13-23)20-22-8-5-9-24(29)17-22/h3-11,14,17-18,23,27H,12-13,15-16,19-20H2,1-2H3
• InChIKey: RBFIYVMMYHBSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(3-chlorobenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6642175
• LogD (pH = 7.4): 4.432391
• Log P: 5.170571
• 摩尔折射率: 137.5884 cm^3
• 极化性: 53.20578 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7