4-(3-fluorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 478536
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H22FNO4/c18-13-2-1-3-15(12-13)23-17(16(20)21)6-8-19(9-7-17)14-4-10-22-11-5-14/h1-3,12,14H,4-11H2,(H,20,21)
• InChIKey: VPUZCCZPAARMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2675273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0803173
• LogD (pH = 7.4): -1.0819734
• Log P: -1.0789833
• 摩尔折射率: 82.7886 cm^3
• 极化性: 32.260822 Å^3
• 极化表面积: 59.0 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: 3.93
• LOG S: -6.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4