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

• ChemBase编号: 484560
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: c1(C(N2CC=C(c3ccc(cc3)F)CC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N1CCC(=CC1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H22FNO4/c1-26-17-7-8-18(19(13-17)27-2)20(21(24)25)23-11-9-15(10-12-23)14-3-5-16(22)6-4-14/h3-9,13,20H,10-12H2,1-2H3,(H,24,25)
• InChIKey: JJMMKNKYCNBMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0749718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8664789
• LogD (pH = 7.4): 0.8234934
• Log P: 0.8668516
• 摩尔折射率: 101.055 cm^3
• 极化性: 38.65183 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.9
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6