1-{1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one

• ChemBase编号: 767589
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: N1(C(C(=O)N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)C)C(=O)CCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C(N1CCCC1=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O3/c1-15(26-10-4-7-18(26)28)19(29)25-11-8-20(14-27,9-12-25)13-16-5-2-3-6-17(16)21(22,23)24/h2-3,5-6,15,27H,4,7-14H2,1H3
• InChIKey: AXNFWSKZTLNVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-(2-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinyl}-1-methyl-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9441061
• LogD (pH = 7.4): 1.9441061
• Log P: 1.9441061
• 摩尔折射率: 102.9588 cm^3
• 极化性: 38.7325 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.09
• LOG S: -3.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5