4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase编号: 325976
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(c3ncc[nH]3)cccc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(18-4-2-1-3-17(18)20-22-9-10-23-20)26-11-7-15(8-12-26)13-27-14-19(24-25-27)16-5-6-16/h1-4,9-10,14-16H,5-8,11-13H2,(H,22,23)
• InChIKey: QVBNVBWDIICKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.354533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8405322
• LogD (pH = 7.4): 2.3872313
• Log P: 2.4061723
• 摩尔折射率: 128.5763 cm^3
• 极化性: 40.729183 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5