3-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 563224
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(C(=O)N2CCN(c3cc(C(=O)O)ccc3)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21FN2O3/c22-17-6-4-16(5-7-17)21(8-9-21)20(27)24-12-10-23(11-13-24)18-3-1-2-15(14-18)19(25)26/h1-7,14H,8-13H2,(H,25,26)
• InChIKey: XBERYYRZDODCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 3-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}benzoic acid
• 别名: 3-(4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6080444
• LogD (pH = 7.4): 0.83239055
• Log P: 3.4252028
• 摩尔折射率: 100.2757 cm^3
• 极化性: 37.555317 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: 2.74
• LOG S: -4.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4