N-{[3-(difluoromethoxy)phenyl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 499134
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C(=O)(NCc1cc(OC(F)F)ccc1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1ccc(cc1)C1CCCNC1)F
• InChI: InChI=1S/C20H22F2N2O2/c21-20(22)26-18-5-1-3-14(11-18)12-24-19(25)16-8-6-15(7-9-16)17-4-2-10-23-13-17/h1,3,5-9,11,17,20,23H,2,4,10,12-13H2,(H,24,25)
• InChIKey: IWQIIHDCHNATMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-[3-(difluoromethoxy)benzyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.087823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5057667
• LogD (pH = 7.4): 1.2172312
• Log P: 3.724141
• 摩尔折射率: 96.4618 cm^3
• 极化性: 36.4532 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.71
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6