4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 658217
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(C(=O)N2CC(N(CC2)c2ccccc2)C(=O)O)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CN(CCN1c1ccccc1)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c22-16-8-6-15(7-9-16)21(10-11-21)20(27)23-12-13-24(18(14-23)19(25)26)17-4-2-1-3-5-17/h1-9,18H,10-14H2,(H,25,26)
• InChIKey: WMBOXUASLUDUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.015703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.963141
• LogD (pH = 7.4): 0.30756152
• Log P: 3.4575596
• 摩尔折射率: 98.8494 cm^3
• 极化性: 37.583897 Å^3
• 极化表面积: 60.85 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: 2.43
• LOG S: -3.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4