N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 424707
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O/c1-14-22-19(25-24-14)15-6-4-8-17(12-15)23-20(27)26-11-3-2-9-18(26)16-7-5-10-21-13-16/h4-8,10,12-13,18H,2-3,9,11H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: YASVCASZXMUHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.521693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7405931
• LogD (pH = 7.4): 1.8092726
• Log P: 1.8106099
• 摩尔折射率: 116.3723 cm^3
• 极化性: 39.636368 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.17
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3