1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 445623
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: N1(C2CCN(Cc3cc(Cl)ccc3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H31ClN4O/c25-21-5-3-4-19(16-21)18-28-12-9-23(10-13-28)29-14-7-20(8-15-29)24(30)27-17-22-6-1-2-11-26-22/h1-6,11,16,20,23H,7-10,12-15,17-18H2,(H,27,30)
• InChIKey: HIKDXLJCVXNTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-chlorobenzyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7304436
• LogD (pH = 7.4): 0.15298465
• Log P: 2.62361
• 摩尔折射率: 121.8909 cm^3
• 极化性: 47.625362 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6