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

• ChemBase编号: 836756
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nc(nn1C)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(nn1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H24N6OS/c1-14-22-19(25(2)24-14)11-26-9-3-4-16(10-26)20(27)23-17-7-5-15(6-8-17)18-12-28-13-21-18/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,27)
• InChIKey: UOQPERNBEVJMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6473055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1603405
• LogD (pH = 7.4): 2.456419
• Log P: 2.5760005
• 摩尔折射率: 123.1074 cm^3
• 极化性: 42.973156 Å^3
• 极化表面积: 75.94 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: 2.08
• LOG S: -3.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5