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

• ChemBase编号: 326705
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2ncc(C(=O)NCc3ccc(N4CC(CCC4)C)cc3)cc2)cnnc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H24N6O/c1-16-3-2-10-26(13-16)19-7-4-17(5-8-19)11-23-21(28)18-6-9-20(22-12-18)27-14-24-25-15-27/h4-9,12,14-16H,2-3,10-11,13H2,1H3,(H,23,28)
• InChIKey: FOTQDHKCSJAOJW-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-3-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.451059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9448593
• LogD (pH = 7.4): 2.2687368
• Log P: 2.274916
• 摩尔折射率: 122.0091 cm^3
• 极化性: 40.694733 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: 2.45
• LOG S: -4.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5