1-(4-oxo-4-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}butyl)pyrrolidin-2-one

• ChemBase编号: 650868
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(C(=O)CCCN2C(=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)CCCN1CCCC1=O
• InChI: InChI=1S/C21H25F3N2O3/c22-21(23,24)17-7-1-5-15(13-17)20(29)16-6-2-12-26(14-16)19(28)9-4-11-25-10-3-8-18(25)27/h1,5,7,13,16H,2-4,6,8-12,14H2
• InChIKey: VNPZUJYCHABABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1492388
• LogD (pH = 7.4): 2.149239
• Log P: 2.149239
• 摩尔折射率: 102.3279 cm^3
• 极化性: 38.24883 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.74
• LOG S: -3.27
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6