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

• ChemBase编号: 825238
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(NC(CN1CCN(CC1)C)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)CC(NC(=O)c1cccc(c1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C21H35N3O2/c1-20(2,16-24-13-11-23(5)12-14-24)22-19(25)18-8-6-7-17(15-18)9-10-21(3,4)26/h6-8,15,26H,9-14,16H2,1-5H3,(H,22,25)
• InChIKey: GRIQSCOEVHHWPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34003657
• LogD (pH = 7.4): 1.434432
• Log P: 2.2735097
• 摩尔折射率: 108.3882 cm^3
• 极化性: 41.811375 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: 0.86
• LOG S: -2.57
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7