3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 373978
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c2c(CNC(=O)CCC3N(C)CCCC3)cccn2)ncnc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H24N6O/c1-22-10-3-2-6-15(22)7-8-16(24)20-11-14-5-4-9-19-17(14)23-13-18-12-21-23/h4-5,9,12-13,15H,2-3,6-8,10-11H2,1H3,(H,20,24)
• InChIKey: WLMQJTJJTNNOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.302634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3665407
• LogD (pH = 7.4): -1.0892915
• Log P: 1.0212505
• 摩尔折射率: 94.3632 cm^3
• 极化性: 35.380844 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6