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

• ChemBase编号: 822571
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H27FN4OS/c1-16-12-27-20(15-29-22(27)24-16)21(28)25(2)13-17-6-5-10-26(14-17)11-9-18-7-3-4-8-19(18)23/h3-4,7-8,12,15,17H,5-6,9-11,13-14H2,1-2H3
• InChIKey: MCHJQKPCCKVFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-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): -0.15057695
• LogD (pH = 7.4): 1.5884477
• Log P: 2.8274143
• 摩尔折射率: 126.6075 cm^3
• 极化性: 43.147415 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: 2.92
• LOG S: -4.74
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6