N-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 489032
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-15(24)22-18-6-2-16(3-7-18)14-23-12-10-20(11-13-23)25-19-8-4-17(21)5-9-19/h2-9,20H,10-14H2,1H3,(H,22,24)
• InChIKey: ZKVIZUIPHPSBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2132893
• LogD (pH = 7.4): 1.9839582
• Log P: 2.947266
• 摩尔折射率: 97.6643 cm^3
• 极化性: 36.97279 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.93
• LOG S: -4.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5