4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 569493
• 分子式: C18H21FN2O6
• 平均质量: 380.3675432
• 单一同位素质量: 380.13836462
• SMILES: C1(=O)N(CC(=O)N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)CCO1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)CN1CCOC1=O)C(=O)O
• InChI: InChI=1S/C18H21FN2O6/c1-12-10-13(19)2-3-14(12)27-18(16(23)24)4-6-20(7-5-18)15(22)11-21-8-9-26-17(21)25/h2-3,10H,4-9,11H2,1H3,(H,23,24)
• InChIKey: ABPLQHMKOWZVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5452816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95041335
• LogD (pH = 7.4): -2.3636737
• Log P: 0.9976878
• 摩尔折射率: 90.9803 cm^3
• 极化性: 35.09286 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5