3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methylpiperazin-1-yl)propyl]benzamide

• ChemBase编号: 650470
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(CCN(CC1)C)C(CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-16(23-12-10-22(4)11-13-23)15-21-19(24)18-7-5-6-17(14-18)8-9-20(2,3)25/h5-7,14,16,25H,8-13,15H2,1-4H3,(H,21,24)
• InChIKey: SLXZMECWCNDUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methylpiperazin-1-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methylpiperazin-1-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1-piperazinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.874403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6550754
• LogD (pH = 7.4): 1.1193861
• Log P: 1.9929332
• 摩尔折射率: 103.75 cm^3
• 极化性: 39.968052 Å^3
• 极化表面积: 55.81 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: 0.51
• LOG S: -2.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7