1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 840925
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)16-6-8-17(9-7-16)23-18-5-4-10-24(12-18)20(26)19-13-27-21-22-15(3)11-25(19)21/h6-9,11,13-14,18,23H,4-5,10,12H2,1-3H3
• InChIKey: WTVGPFHCBYJENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0150874
• LogD (pH = 7.4): 3.1261106
• Log P: 3.1276872
• 摩尔折射率: 122.538 cm^3
• 极化性: 41.2415 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3