1-(4-chlorophenyl)-N-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 484070
• 分子式: C22H25ClN2O2S
• 平均质量: 416.9641
• 单一同位素质量: 416.13252673
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2sc(cc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H25ClN2O2S/c1-15-4-9-19(28-15)20(26)25-12-2-3-16(14-25)13-24-21(27)22(10-11-22)17-5-7-18(23)8-6-17/h4-9,16H,2-3,10-14H2,1H3,(H,24,27)
• InChIKey: BQOVWEXOQZVBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7398205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4358215
• LogD (pH = 7.4): 4.4358215
• Log P: 4.4358215
• 摩尔折射率: 113.2208 cm^3
• 极化性: 43.234474 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: 3.12
• LOG S: -6.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5