3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 469026
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)C2CN(C(=O)c3ccc(n4nnnc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N7O2/c1-23-10-8-19-17(23)16(26)14-3-2-9-24(11-14)18(27)13-4-6-15(7-5-13)25-12-20-21-22-25/h4-8,10,12,14H,2-3,9,11H2,1H3
• InChIKey: CBFMODHZEFFDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689796
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7584794
• LogD (pH = 7.4): 0.7744623
• Log P: 0.77467066
• 摩尔折射率: 101.2384 cm^3
• 极化性: 37.08652 Å^3
• 极化表面积: 98.8 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: 0
• Log P: -0.71
• LOG S: -2.57
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4