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

• ChemBase编号: 605265
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2ncccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C24H28ClN3O2/c25-20-8-6-19(7-9-20)24(12-13-24)23(30)27-16-18-4-3-15-28(17-18)22(29)11-10-21-5-1-2-14-26-21/h1-2,5-9,14,18H,3-4,10-13,15-17H2,(H,27,30)
• InChIKey: FBXVPCKDSXBDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.747621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9118972
• LogD (pH = 7.4): 2.9574416
• Log P: 2.958057
• 摩尔折射率: 117.3463 cm^3
• 极化性: 45.784428 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7