N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 791069
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2nc(C(=O)NCc3ccc(N4CC(CCC4)C)cc3)ccc2)cnnc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C21H24N6O/c1-16-4-3-11-26(13-16)18-9-7-17(8-10-18)12-22-21(28)19-5-2-6-20(25-19)27-14-23-24-15-27/h2,5-10,14-16H,3-4,11-13H2,1H3,(H,22,28)
• InChIKey: YWJKCOWKKPYYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3310263
• LogD (pH = 7.4): 2.654591
• Log P: 2.6607664
• 摩尔折射率: 121.6371 cm^3
• 极化性: 40.699986 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5