N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 521770
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: C(c1c(CC2(CCN(Cc3ccc(NC(=O)C)cc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-17(30)27-20-8-6-18(7-9-20)15-28-12-10-22(16-29,11-13-28)14-19-4-2-3-5-21(19)23(24,25)26/h2-9,29H,10-16H2,1H3,(H,27,30)
• InChIKey: JPOFMAPEOQXQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.282451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7196467
• LogD (pH = 7.4): 2.4160676
• Log P: 3.7652352
• 摩尔折射率: 113.0738 cm^3
• 极化性: 41.84547 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6