3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 469525
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-16-13-19(24)9-10-20(16)27-22(29)11-8-17-5-4-12-28(14-17)15-18-6-2-3-7-21(18)30-23(25)26/h2-3,6-7,9-10,13,17,23H,4-5,8,11-12,14-15H2,1H3,(H,27,29)
• InChIKey: VDYYVQFVIMVOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1708608
• LogD (pH = 7.4): 4.9238386
• Log P: 5.558389
• 摩尔折射率: 112.0887 cm^3
• 极化性: 41.876995 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8