4-(2-fluoro-5-methylphenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 615943
• 分子式: C18H22FNO5
• 平均质量: 351.3693832
• 单一同位素质量: 351.14820103
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)C1COCC1)C(=O)O)F
• InChI: InChI=1S/C18H22FNO5/c1-12-2-3-14(19)15(10-12)25-18(17(22)23)5-7-20(8-6-18)16(21)13-4-9-24-11-13/h2-3,10,13H,4-9,11H2,1H3,(H,22,23)
• InChIKey: ZLWHMUXFMCPOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7323706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20366605
• LogD (pH = 7.4): -1.7282706
• Log P: 1.5638734
• 摩尔折射率: 87.6212 cm^3
• 极化性: 33.778458 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4