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

• ChemBase编号: 542249
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C21H24N6O/c1-15-23-20(26-25-15)14-16-2-4-19(5-3-16)24-21(28)27-12-8-18(9-13-27)17-6-10-22-11-7-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: IMPZPYLUMJIKLS-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}-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.241057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2617757
• LogD (pH = 7.4): 1.3779925
• Log P: 1.3798271
• 摩尔折射率: 110.7941 cm^3
• 极化性: 40.727936 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: 1.04
• LOG S: -1.53
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4