4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 849109
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-19(2,24)10-9-16-5-7-17(8-6-16)15-21-11-13-22(14-12-21)18(23)20(3)4/h5-8,24H,9-15H2,1-4H3
• InChIKey: XMODGHYIABFGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3249214
• LogD (pH = 7.4): 1.6392343
• Log P: 1.765495
• 摩尔折射率: 98.621 cm^3
• 极化性: 37.9485 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5