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

• ChemBase编号: 691473
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c27-20(24-16-6-3-7-18(11-16)26-14-22-23-15-26)25-10-4-8-19(12-25)28-13-17-5-1-2-9-21-17/h1-3,5-7,9,11,14-15,19H,4,8,10,12-13H2,(H,24,27)
• InChIKey: YZOKZBDSGACDNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2071495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1260622
• LogD (pH = 7.4): 1.1342313
• Log P: 1.1343372
• 摩尔折射率: 117.7439 cm^3
• 极化性: 40.415142 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5