N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 587840
• 分子式: C20H26ClN3OS
• 平均质量: 391.95794
• 单一同位素质量: 391.14851115
• SMILES: c1(nc(sc1)C)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C20H26ClN3OS/c1-15-22-19(14-26-15)20(25)23(2)12-17-4-3-10-24(13-17)11-9-16-5-7-18(21)8-6-16/h5-8,14,17H,3-4,9-13H2,1-2H3
• InChIKey: DASMNBVKFJTMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38063505
• LogD (pH = 7.4): 1.9707367
• Log P: 3.5850887
• 摩尔折射率: 108.5496 cm^3
• 极化性: 41.46783 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.15
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6