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

• ChemBase编号: 529131
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C20H22N6O2/c27-19(18-6-1-2-9-22-18)15-7-10-25(11-8-15)20(28)24-16-4-3-5-17(12-16)26-14-21-13-23-26/h1-6,9,12-15,19,27H,7-8,10-11H2,(H,24,28)
• InChIKey: YMVSJTFUMYRDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.253489
• LogD (pH = 7.4): 1.302288
• Log P: 1.3029509
• 摩尔折射率: 107.148 cm^3
• 极化性: 40.331482 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.03
• LOG S: -2.0
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4