N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide

• ChemBase编号: 468173
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O3S2/c1-15-11-24-18(13-28-20(24)22-15)19(25)23-9-5-8-17(12-23)10-21-29(26,27)14-16-6-3-2-4-7-16/h2-4,6-7,11,13,17,21H,5,8-10,12,14H2,1H3
• InChIKey: FEOGHRKPRLEPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• 别名: N-({1-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.034389
• LogD (pH = 7.4): 1.0461056
• Log P: 1.0464975
• 摩尔折射率: 124.7354 cm^3
• 极化性: 43.703617 Å^3
• 极化表面积: 83.78 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.37
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5