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

• ChemBase编号: 670024
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c27-20(25-11-8-18(9-12-25)26-14-22-23-15-26)24-16-4-6-19(7-5-16)28-13-17-3-1-2-10-21-17/h1-7,10,14-15,18H,8-9,11-13H2,(H,24,27)
• InChIKey: AUUFLLKVIFEFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7018647
• LogD (pH = 7.4): 0.70989746
• Log P: 0.71000093
• 摩尔折射率: 107.3765 cm^3
• 极化性: 39.732277 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: 0.33
• LOG S: -2.25
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5