N-[3-(4-methylpiperazin-1-yl)butyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 512419
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCC(N2CCN(CC2)C)C)cc1
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H26N6O/c1-15(23-11-9-22(2)10-12-23)7-8-19-18(25)16-3-5-17(6-4-16)24-13-20-21-14-24/h3-6,13-15H,7-12H2,1-2H3,(H,19,25)
• InChIKey: KSIJZILDFGMKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)butyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)butyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[3-(4-methylpiperazin-1-yl)butyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.44194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7820532
• LogD (pH = 7.4): -1.0556002
• Log P: 0.19257388
• 摩尔折射率: 111.5511 cm^3
• 极化性: 38.263065 Å^3
• 极化表面积: 66.29 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: 0.01
• LOG S: -3.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6