4-(4-fluoro-2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 522728
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)c1ccc[nH]1)C(=O)O
• InChI: InChI=1S/C18H19FN2O4/c1-12-11-13(19)4-5-15(12)25-18(17(23)24)6-9-21(10-7-18)16(22)14-3-2-8-20-14/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: QHGCSXFTUFQNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.681826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46922094
• LogD (pH = 7.4): -1.0271175
• Log P: 2.2855885
• 摩尔折射率: 88.9323 cm^3
• 极化性: 33.50681 Å^3
• 极化表面积: 82.63 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: 2
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4