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

• ChemBase编号: 555168
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C20H22N6O/c27-20(26-11-4-2-9-19(26)18-8-1-3-10-22-18)24-17-7-5-6-16(12-17)13-25-15-21-14-23-25/h1,3,5-8,10,12,14-15,19H,2,4,9,11,13H2,(H,24,27)
• InChIKey: PXTREFMUGVECGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2750635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4267178
• LogD (pH = 7.4): 2.4409857
• Log P: 2.4411714
• 摩尔折射率: 115.902 cm^3
• 极化性: 38.953896 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4