1-(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 534993
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)15-6-1-4-13(10-15)18(27)14-5-2-8-23(11-14)17(26)12-24-9-3-7-16(24)25/h1,4,6,10,14H,2-3,5,7-9,11-12H2
• InChIKey: VTZZJTQBWKJAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.258032
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6235652
• LogD (pH = 7.4): 1.6235652
• Log P: 1.6235652
• 摩尔折射率: 92.8735 cm^3
• 极化性: 34.616318 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4