N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 442445
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN(CC1)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN1CCN(C(C1)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-19(2,24)9-8-15-6-5-7-16(12-15)18(23)20-13-17-14-21(3)10-11-22(17)4/h5-7,12,17,24H,8-11,13-14H2,1-4H3,(H,20,23)
• InChIKey: DHALJOBJMDIHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7960542
• LogD (pH = 7.4): 0.9638629
• Log P: 1.6361251
• 摩尔折射率: 99.0014 cm^3
• 极化性: 38.124996 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.97
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6