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

• ChemBase编号: 483425
• 分子式: C17H20FNO5
• 平均质量: 337.3428032
• 单一同位素质量: 337.13255097
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1)C1COCC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)C1COCC1)C(=O)O
• InChI: InChI=1S/C17H20FNO5/c18-13-2-1-3-14(10-13)24-17(16(21)22)5-7-19(8-6-17)15(20)12-4-9-23-11-12/h1-3,10,12H,4-9,11H2,(H,21,22)
• InChIKey: ARJQNEYKIAREJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.635191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81095606
• LogD (pH = 7.4): -2.2799847
• Log P: 1.050452
• 摩尔折射率: 82.58 cm^3
• 极化性: 32.027843 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: 1.26
• LOG S: -2.74
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4