4-(3-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 722735
• 分子式: C18H18FNO5
• 平均质量: 347.3376232
• 单一同位素质量: 347.1169009
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1occc1C)C(=O)O
• InChI: InChI=1S/C18H18FNO5/c1-12-5-10-24-15(12)16(21)20-8-6-18(7-9-20,17(22)23)25-14-4-2-3-13(19)11-14/h2-5,10-11H,6-9H2,1H3,(H,22,23)
• InChIKey: OGPIEMOKRRSZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(3-methyl-2-furoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8861723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72692364
• LogD (pH = 7.4): -0.8747305
• Log P: 2.34595
• 摩尔折射率: 86.6869 cm^3
• 极化性: 32.715546 Å^3
• 极化表面积: 79.98 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: 2.62
• LOG S: -3.97
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4