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

• ChemBase编号: 532732
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccn1)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O2/c27-20(24-16-4-6-18(7-5-16)26-15-21-14-23-26)25-11-8-19(9-12-25)28-13-17-3-1-2-10-22-17/h1-7,10,14-15,19H,8-9,11-13H2,(H,24,27)
• InChIKey: XIQQTZXAJDVNPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2652825
• LogD (pH = 7.4): 1.2734156
• Log P: 1.2735204
• 摩尔折射率: 107.3359 cm^3
• 极化性: 40.40197 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: 0.75
• LOG S: -1.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5