4-(2-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 860524
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(CC2COCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)Oc1ccccc1F
• InChI: InChI=1S/C17H22FNO4/c18-14-3-1-2-4-15(14)23-17(16(20)21)6-8-19(9-7-17)11-13-5-10-22-12-13/h1-4,13H,5-12H2,(H,20,21)
• InChIKey: QAFGGHWZYRTLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2835908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0227994
• LogD (pH = 7.4): -1.0244085
• Log P: -1.0214124
• 摩尔折射率: 82.9068 cm^3
• 极化性: 32.261135 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: 1.98
• LOG S: -5.32
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5