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

• ChemBase编号: 644388
• 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)(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1occc1C)Oc1ccccc1F
• InChI: InChI=1S/C18H18FNO5/c1-12-6-11-24-15(12)16(21)20-9-7-18(8-10-20,17(22)23)25-14-5-3-2-4-13(14)19/h2-6,11H,7-10H2,1H3,(H,22,23)
• InChIKey: IZNPODGKNWSFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.893643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7341263
• LogD (pH = 7.4): -0.8709142
• Log P: 2.34595
• 摩尔折射率: 86.6869 cm^3
• 极化性: 32.715855 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: 2.52
• LOG S: -3.88
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4