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

• ChemBase编号: 706001
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: C(=O)(N1CCC(Cn2c(ncc2)C)CC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H23N7O/c1-15-21-8-11-25(15)12-16-6-9-24(10-7-16)19(27)23-17-2-4-18(5-3-17)26-14-20-13-22-26/h2-5,8,11,13-14,16H,6-7,9-10,12H2,1H3,(H,23,27)
• InChIKey: PADGYYRWDRFOFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21005869
• LogD (pH = 7.4): 0.9785198
• Log P: 1.2228156
• 摩尔折射率: 105.5581 cm^3
• 极化性: 39.11097 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4