1-(2-methyl-1,3-thiazole-4-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 356257
• 分子式: C18H19N7O2S
• 平均质量: 397.45416
• 单一同位素质量: 397.13209388
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(n4nnnc4)cc3)CCCC2)nc(sc1)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1csc(n1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O2S/c1-12-20-15(10-28-12)18(27)24-9-3-2-4-16(24)17(26)21-13-5-7-14(8-6-13)25-11-19-22-23-25/h5-8,10-11,16H,2-4,9H2,1H3,(H,21,26)
• InChIKey: ROUHDUOKNKOMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.075382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4509751
• LogD (pH = 7.4): 1.4509779
• Log P: 1.450978
• 摩尔折射率: 107.391 cm^3
• 极化性: 39.232864 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -3.09
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4