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

• ChemBase编号: 523183
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(c2c(c(ccc2)C)F)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1cccc(c1F)C)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C19H25FN2O3/c1-13-6-5-9-15(17(13)20)18(19(24)25)21-10-11-22(16(23)12-21)14-7-3-2-4-8-14/h5-6,9,14,18H,2-4,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: MCUWUIFVIZTOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0378764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5763205
• LogD (pH = 7.4): -0.0715486
• Log P: 2.307126
• 摩尔折射率: 92.4336 cm^3
• 极化性: 35.67545 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: 3.73
• LOG S: -7.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4