4-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 527165
• 分子式: C22H22FNO3
• 平均质量: 367.4133832
• 单一同位素质量: 367.15837179
• SMILES: C1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22FNO3/c23-19-6-2-1-5-18(19)22(11-12-22)21(27)24-13-3-4-17(14-24)15-7-9-16(10-8-15)20(25)26/h1-2,5-10,17H,3-4,11-14H2,(H,25,26)
• InChIKey: LWBYVWXCAHUNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-(1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5910807
• LogD (pH = 7.4): 0.91687447
• Log P: 4.036106
• 摩尔折射率: 100.4357 cm^3
• 极化性: 38.235035 Å^3
• 极化表面积: 57.61 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: 4.0
• LOG S: -5.29
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4