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

• ChemBase编号: 475086
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2ccncc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H26ClN3O/c23-20-5-3-19(4-6-20)22(9-10-22)21(27)25-14-18-2-1-13-26(16-18)15-17-7-11-24-12-8-17/h3-8,11-12,18H,1-2,9-10,13-16H2,(H,25,27)
• InChIKey: VXPZLZMRXYKRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(4-pyridinylmethyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.845331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4743526
• LogD (pH = 7.4): 2.2362375
• Log P: 3.3028111
• 摩尔折射率: 108.7886 cm^3
• 极化性: 42.4122 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6