1-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 454818
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: N1(Cc2ccc(C(=O)C)cc2)CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H22FNO2/c1-15(23)17-4-2-16(3-5-17)14-22-12-10-20(11-13-22)24-19-8-6-18(21)7-9-19/h2-9,20H,10-14H2,1H3
• InChIKey: NCAGZKZYMBVFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[4-(4-fluorophenoxy)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2562574
• LogD (pH = 7.4): 2.9016757
• Log P: 3.2672033
• 摩尔折射率: 93.2041 cm^3
• 极化性: 35.825134 Å^3
• 极化表面积: 29.54 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: 3.51
• LOG S: -3.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5