3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methoxybenzoic acid

• ChemBase编号: 862810
• 分子式: C20H20FNO5
• 平均质量: 373.3749032
• 单一同位素质量: 373.13255097
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO5/c1-27-17-11-13(10-14(12-17)19(24)25)18(23)22-8-6-20(26,7-9-22)15-2-4-16(21)5-3-15/h2-5,10-12,26H,6-9H2,1H3,(H,24,25)
• InChIKey: KRYHVGYVZZFVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methoxybenzoic acid
• IUPAC传统名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methoxybenzoic acid
• 别名: 3-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6460671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029245147
• LogD (pH = 7.4): -1.4462543
• Log P: 1.8801533
• 摩尔折射率: 97.0921 cm^3
• 极化性: 36.442516 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4