3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

• ChemBase编号: 581286
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CCN(CC1)C)C(CCNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-17(24-14-12-23(4)13-15-24)9-11-22-20(25)19-7-5-6-18(16-19)8-10-21(2,3)26/h5-7,16-17,26H,8-15H2,1-4H3,(H,22,25)
• InChIKey: ZGEGGALCEMEDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methyl-1-piperazinyl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.888613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9109693
• LogD (pH = 7.4): 0.8187973
• Log P: 2.052893
• 摩尔折射率: 108.6154 cm^3
• 极化性: 41.81144 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8