3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 392163
• 分子式: C20H19F2NO3
• 平均质量: 359.3665664
• 单一同位素质量: 359.13329991
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C20H19F2NO3/c21-17-6-7-18(22)16(10-17)11-19(24)23-8-2-5-15(12-23)13-3-1-4-14(9-13)20(25)26/h1,3-4,6-7,9-10,15H,2,5,8,11-12H2,(H,25,26)
• InChIKey: BJBYCCIDWQSXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2,5-difluorophenyl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0733361
• LogD (pH = 7.4): 0.40842724
• Log P: 3.5435333
• 摩尔折射率: 93.3788 cm^3
• 极化性: 35.008537 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: 3.85
• LOG S: -5.11
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4