4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 361781
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25)9-8-15-6-5-7-16(14-15)17(23)21-10-12-22(13-11-21)18(24)20(3)4/h5-7,14,25H,8-13H2,1-4H3
• InChIKey: NYAQLILKDMXPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1220903
• LogD (pH = 7.4): 1.1220906
• Log P: 1.1220906
• 摩尔折射率: 98.9501 cm^3
• 极化性: 37.427338 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.2
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4