3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one

• ChemBase编号: 450897
• 分子式: C23H25ClF3NO2
• 平均质量: 439.8983096
• 单一同位素质量: 439.15259139
• SMILES: C(c1cc(CC2(CCN(C(=O)CCc3c(Cl)cccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccccc1Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25ClF3NO2/c24-20-7-2-1-5-18(20)8-9-21(30)28-12-10-22(16-29,11-13-28)15-17-4-3-6-19(14-17)23(25,26)27/h1-7,14,29H,8-13,15-16H2
• InChIKey: VIXJLDKLURCFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-chlorophenyl)propanoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.912899
• LogD (pH = 7.4): 4.9128995
• Log P: 4.9128995
• 摩尔折射率: 111.9971 cm^3
• 极化性: 42.25881 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.92
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6