2-(5-fluoro-2-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 680499
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(C(N2CCC(C(=O)N3CCCC3)CC2)C(=O)O)c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C19H25FN2O3/c1-13-4-5-15(20)12-16(13)17(19(24)25)21-10-6-14(7-11-21)18(23)22-8-2-3-9-22/h4-5,12,14,17H,2-3,6-11H2,1H3,(H,24,25)
• InChIKey: XSZVPSZUFLTOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methylphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (5-fluoro-2-methylphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4153651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3482424
• LogD (pH = 7.4): -0.35806373
• Log P: -0.3482195
• 摩尔折射率: 93.2267 cm^3
• 极化性: 35.674206 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.56
• LOG S: -6.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4