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

• ChemBase编号: 864429
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C19H24N8O/c1-14-20-8-11-27(14)13-15-6-9-26(10-7-15)19(28)21-17-5-3-4-16(12-17)18-22-24-25(2)23-18/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,21,28)
• InChIKey: AEEACKMLQHUNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1612853
• LogD (pH = 7.4): 2.0120854
• Log P: 2.262969
• 摩尔折射率: 130.6005 cm^3
• 极化性: 40.02361 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.71
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4