1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 669133
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(n1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-15-22-10-19(25(15)2)12-26-9-3-4-17(11-26)21(27)24-18-7-5-16(6-8-18)20-13-28-14-23-20/h5-8,10,13-14,17H,3-4,9,11-12H2,1-2H3,(H,24,27)
• InChIKey: COEWYPQGXLJKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37659326
• LogD (pH = 7.4): 1.551721
• Log P: 2.418103
• 摩尔折射率: 113.2482 cm^3
• 极化性: 43.86232 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.77
• LOG S: -4.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5