3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 453537
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H20FNO4/c21-17-9-13(6-7-18(17)23)10-19(24)22-8-2-5-16(12-22)14-3-1-4-15(11-14)20(25)26/h1,3-4,6-7,9,11,16,23H,2,5,8,10,12H2,(H,25,26)
• InChIKey: XNFFEJKAHLKMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.626535
• LogD (pH = 7.4): -0.07828908
• Log P: 3.097266
• 摩尔折射率: 95.1433 cm^3
• 极化性: 35.920994 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.93
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4