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

• ChemBase编号: 657204
• 分子式: C25H29ClN2O
• 平均质量: 408.96356
• 单一同位素质量: 408.19684124
• SMILES: C1(CC1)(C(=O)NCC1CN(C2Cc3c(C2)cccc3)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29ClN2O/c26-22-9-7-21(8-10-22)25(11-12-25)24(29)27-16-18-4-3-13-28(17-18)23-14-19-5-1-2-6-20(19)15-23/h1-2,5-10,18,23H,3-4,11-17H2,(H,27,29)
• InChIKey: YOFBFYBPYNVMEJ-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]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5146277
• LogD (pH = 7.4): 2.7708445
• Log P: 4.9088006
• 摩尔折射率: 118.6803 cm^3
• 极化性: 46.118504 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5