1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 660151
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C18H21F3N2O3/c19-18(20,21)14-4-1-3-13(11-14)17(26)6-9-22(10-7-17)16(25)12-23-8-2-5-15(23)24/h1,3-4,11,26H,2,5-10,12H2
• InChIKey: KVQJZJMGXRWMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.929984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60660946
• LogD (pH = 7.4): 0.60660934
• Log P: 0.6066095
• 摩尔折射率: 89.055 cm^3
• 极化性: 33.34935 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4