4-(2-methylpiperidin-1-yl)-3-[4-(1H-1,2,4-triazol-1-yl)butanamido]benzamide

• ChemBase编号: 752016
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(c2c(NC(=O)CCCn3ncnc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)CCCn1cncn1
• InChI: InChI=1S/C19H26N6O2/c1-14-5-2-3-10-25(14)17-8-7-15(19(20)27)11-16(17)23-18(26)6-4-9-24-13-21-12-22-24/h7-8,11-14H,2-6,9-10H2,1H3,(H2,20,27)(H,23,26)
• InChIKey: INDFYLUDYIAHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpiperidin-1-yl)-3-[4-(1H-1,2,4-triazol-1-yl)butanamido]benzamide
• IUPAC传统名: 4-(2-methylpiperidin-1-yl)-3-[4-(1,2,4-triazol-1-yl)butanamido]benzamide
• 别名: 4-(2-methylpiperidin-1-yl)-3-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.445925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3768855
• LogD (pH = 7.4): 1.3781542
• Log P: 1.3781707
• 摩尔折射率: 118.0196 cm^3
• 极化性: 38.73058 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7