N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 818408
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(18-7-2-1-6-17(18)19-22-14-23-25-19)24-15-8-11-26(12-9-15)13-16-5-3-4-10-21-16/h1-7,10,14-15H,8-9,11-13H2,(H,24,27)(H,22,23,25)
• InChIKey: CKZFNXRUGUDFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.83796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.020574596
• LogD (pH = 7.4): 1.4575137
• Log P: 1.5472648
• 摩尔折射率: 115.6903 cm^3
• 极化性: 39.905052 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.14
• LOG S: -1.73
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5