4-(4-fluorophenoxy)-1-[(3-phenyloxolan-3-yl)methyl]piperidine

• ChemBase编号: 747480
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: C1(CN2CCC(Oc3ccc(F)cc3)CC2)(c2ccccc2)COCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C22H26FNO2/c23-19-6-8-20(9-7-19)26-21-10-13-24(14-11-21)16-22(12-15-25-17-22)18-4-2-1-3-5-18/h1-9,21H,10-17H2
• InChIKey: RESQZUIOOBTACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-[(3-phenyloxolan-3-yl)methyl]piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-[(3-phenyloxolan-3-yl)methyl]piperidine
• 别名: 4-(4-fluorophenoxy)-1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4143963
• LogD (pH = 7.4): 1.9936386
• Log P: 3.630013
• 摩尔折射率: 101.2203 cm^3
• 极化性: 39.343784 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.58
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5