1-(4-chlorophenyl)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 516083
• 分子式: C20H24ClN3OS
• 平均质量: 389.94206
• 单一同位素质量: 389.13286108
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2scnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C20H24ClN3OS/c21-17-5-3-16(4-6-17)20(7-8-20)19(25)23-10-15-2-1-9-24(12-15)13-18-11-22-14-26-18/h3-6,11,14-15H,1-2,7-10,12-13H2,(H,23,25)
• InChIKey: IVUTUZHAINJIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.594491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89169234
• LogD (pH = 7.4): 2.6494305
• Log P: 3.3117158
• 摩尔折射率: 105.938 cm^3
• 极化性: 41.099644 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.76
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6