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

• ChemBase编号: 445497
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCN(C(=O)c2cc(c3ccc(cc3)O)ccc2)CC1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O3/c1-21(2)20(26)23-12-10-22(11-13-23)19(25)17-5-3-4-16(14-17)15-6-8-18(24)9-7-15/h3-9,14,24H,10-13H2,1-2H3
• InChIKey: TUMUWJSNRDFFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxyphenyl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[3-(4-hydroxyphenyl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(4'-hydroxybiphenyl-3-yl)carbonyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8026999
• LogD (pH = 7.4): 1.8012303
• Log P: 1.8027188
• 摩尔折射率: 100.8383 cm^3
• 极化性: 39.209423 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.21
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2