N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 367231
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H24N4O3S/c1-23-8-6-20(26,7-9-23)13-21-18(25)17-12-28-19-22-16(11-24(17)19)14-4-3-5-15(10-14)27-2/h3-5,10-12,26H,6-9,13H2,1-2H3,(H,21,25)
• InChIKey: AMZFGCBTCQBEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.232274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9715036
• LogD (pH = 7.4): -0.22259319
• Log P: 0.92344546
• 摩尔折射率: 120.2254 cm^3
• 极化性: 42.596813 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.87
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5