N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 863742
• 分子式: C22H27ClN4OS
• 平均质量: 430.99398
• 单一同位素质量: 430.15941018
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1csc2n1cc(n2)C)C
• InChI: InChI=1S/C22H27ClN4OS/c1-16-13-27-20(15-29-22(27)24-16)21(28)25(2)14-18-8-11-26(12-9-18)10-7-17-3-5-19(23)6-4-17/h3-6,13,15,18H,7-12,14H2,1-2H3
• InChIKey: BLWIQBOGOYSDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017078666
• LogD (pH = 7.4): 1.6061049
• Log P: 3.2472003
• 摩尔折射率: 131.2947 cm^3
• 极化性: 45.34151 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.26
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6