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

• ChemBase编号: 727920
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C21H24N6O/c1-15-23-20(26-25-15)13-16-7-9-18(10-8-16)24-21(28)27-12-3-2-6-19(27)17-5-4-11-22-14-17/h4-5,7-11,14,19H,2-3,6,12-13H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: KVTHWGJTHVHMOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6717865
• LogD (pH = 7.4): 1.7421849
• Log P: 1.7432443
• 摩尔折射率: 110.4333 cm^3
• 极化性: 40.726025 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.07
• LOG S: -1.56
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4