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

• ChemBase编号: 676635
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)Nc2cc(n3nnnc3)ccc2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C20H26N8O/c1-3-19-22-14(2)18(24-19)12-27-9-5-6-15(11-27)20(29)23-16-7-4-8-17(10-16)28-13-21-25-26-28/h4,7-8,10,13,15H,3,5-6,9,11-12H2,1-2H3,(H,22,24)(H,23,29)
• InChIKey: DKGRDJKUARYBSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7267759
• LogD (pH = 7.4): 0.4611941
• Log P: 1.3718888
• 摩尔折射率: 114.5322 cm^3
• 极化性: 42.326733 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.07
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5