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

• ChemBase编号: 860785
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(C(N2CCC(C(=O)N3CCCCC3)CC2)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(N1CCC(CC1)C(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H27FN2O3/c1-14-5-6-16(17(21)13-14)18(20(25)26)22-11-7-15(8-12-22)19(24)23-9-3-2-4-10-23/h5-6,13,15,18H,2-4,7-12H2,1H3,(H,25,26)
• InChIKey: IIEGSEXFNOJZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4218858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10038385
• LogD (pH = 7.4): 0.07577095
• Log P: 0.10054186
• 摩尔折射率: 97.8277 cm^3
• 极化性: 37.507206 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: 3.12
• LOG S: -6.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4