2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(3-hydroxyphenyl)acetic acid

• ChemBase编号: 741081
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FNO3/c20-16-6-4-13(5-7-16)14-8-10-21(11-9-14)18(19(23)24)15-2-1-3-17(22)12-15/h1-8,12,18,22H,9-11H2,(H,23,24)
• InChIKey: QFJAKLJNQSIJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(3-hydroxyphenyl)acetic acid
• IUPAC传统名: [4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl](3-hydroxyphenyl)acetic acid
• 别名: [4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl](3-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1454674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8765466
• LogD (pH = 7.4): 0.846743
• Log P: 0.8767817
• 摩尔折射率: 90.1095 cm^3
• 极化性: 34.21156 Å^3
• 极化表面积: 60.77 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: 2.97
• LOG S: -5.61
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4