4-(4-fluorophenoxy)-1-(furan-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 795221
• 分子式: C17H16FNO5
• 平均质量: 333.3110432
• 单一同位素质量: 333.10125084
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cocc1)C(=O)O
• InChI: InChI=1S/C17H16FNO5/c18-13-1-3-14(4-2-13)24-17(16(21)22)6-8-19(9-7-17)15(20)12-5-10-23-11-12/h1-5,10-11H,6-9H2,(H,21,22)
• InChIKey: DRDZOSSLUNSDOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7571616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16894649
• LogD (pH = 7.4): -1.3690065
• Log P: 1.9125273
• 摩尔折射率: 81.7682 cm^3
• 极化性: 30.964142 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: 2.02
• LOG S: -3.36
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4