4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-N-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 731892
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nnc1)CC1CCN(C(=O)Nc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)Nc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(23-17-5-4-10-21-14-17)25-11-8-16(9-12-25)13-19-24-22-15-26(19)18-6-2-1-3-7-18/h1-7,10,14-16H,8-9,11-13H2,(H,23,27)
• InChIKey: QZQZUAUUYVBDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.049651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4651364
• LogD (pH = 7.4): 1.4908227
• Log P: 1.4911716
• 摩尔折射率: 116.2108 cm^3
• 极化性: 39.645096 Å^3
• 极化表面积: 75.94 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: 1.54
• LOG S: -3.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4