2-(4-fluoro-3-methylphenyl)-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase编号: 836695
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: c1(C(N2CCC(CC2)O)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: OC1CCN(CC1)C(c1ccc(c(c1)C)F)C(=O)O
• InChI: InChI=1S/C14H18FNO3/c1-9-8-10(2-3-12(9)15)13(14(18)19)16-6-4-11(17)5-7-16/h2-3,8,11,13,17H,4-7H2,1H3,(H,18,19)
• InChIKey: AIIJGHDQHIOWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)(4-hydroxypiperidin-1-yl)acetic acid
• 别名: (4-fluoro-3-methylphenyl)(4-hydroxypiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4119302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1465585
• LogD (pH = 7.4): -1.1660554
• Log P: -1.1464467
• 摩尔折射率: 69.4125 cm^3
• 极化性: 26.621382 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3