4-(3-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 352777
• 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(CC2COCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)CC1COCC1)C(=O)O
• InChI: InChI=1S/C17H22FNO4/c18-14-2-1-3-15(10-14)23-17(16(20)21)5-7-19(8-6-17)11-13-4-9-22-12-13/h1-3,10,13H,4-9,11-12H2,(H,20,21)
• InChIKey: FFDSGMAHPXIUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2738848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0227997
• LogD (pH = 7.4): -1.0238229
• Log P: -1.021428
• 摩尔折射率: 82.9068 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5