N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide

• ChemBase编号: 129499
• 分子式: C29H32F2N2O2
• 平均质量: 478.5733864
• 单一同位素质量: 478.24318471
• SMILES: Fc1ccc(cc1F)Oc1ccc(cc1)CN1CCC(CC1)c1cc(NC(=O)C(C)C)ccc1C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)C1CCN(CC1)Cc1ccc(cc1)Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
• InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide
• IUPAC传统名: N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide
• 别名: SNAP-94847

登记号

• PubChem SID: 162223792
• PubChem CID: 16756754
• 维基百科标题: SNAP-94847

理论计算性质

• Acid pKa: 14.404904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8780205
• LogD (pH = 7.4): 5.552892
• Log P: 6.9661765
• 摩尔折射率: 137.1655 cm^3
• 极化性: 51.63984 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false