3-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 793355
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(nnc1)CC1CCN(C(=O)c2c(nccc2)O)CC1)c1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-19-17(7-4-10-21-19)20(27)24-11-8-15(9-12-24)13-18-23-22-14-25(18)16-5-2-1-3-6-16/h1-7,10,14-15H,8-9,11-13H2,(H,21,26)
• InChIKey: IEPAKDIAXWVZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2-ol

理论计算性质

JChem

• 极化性: 38.918167 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.018036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3780544
• LogD (pH = 7.4): 2.3775027
• Log P: 2.3785393
• 摩尔折射率: 114.0439 cm^3

Provided by Chembridge

• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.95