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

• ChemBase编号: 452895
• 分子式: C21H23ClN2O2S
• 平均质量: 402.93752
• 单一同位素质量: 402.11687667
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2cscc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C21H23ClN2O2S/c22-18-5-3-17(4-6-18)21(8-9-21)20(26)23-12-15-2-1-10-24(13-15)19(25)16-7-11-27-14-16/h3-7,11,14-15H,1-2,8-10,12-13H2,(H,23,26)
• InChIKey: MLQJMTPFBYFFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.657521
• LogD (pH = 7.4): 3.6575212
• Log P: 3.6575212
• 摩尔折射率: 108.3804 cm^3
• 极化性: 41.471718 Å^3
• 极化表面积: 49.41 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: 2.62
• LOG S: -6.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5