1-(4-chlorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 372664
• 分子式: C24H27ClN2O
• 平均质量: 394.93698
• 单一同位素质量: 394.18119117
• SMILES: C1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN2O/c25-20-9-7-19(8-10-20)24(11-12-24)23(28)26-21-6-3-13-27(16-21)22-14-17-4-1-2-5-18(17)15-22/h1-2,4-5,7-10,21-22H,3,6,11-16H2,(H,26,28)
• InChIKey: CFXFMJGUVJBUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.96623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9036493
• LogD (pH = 7.4): 3.6328175
• Log P: 4.864046
• 摩尔折射率: 113.7403 cm^3
• 极化性: 44.274967 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4