1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 672709
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CN1CCCC1=O
• InChI: InChI=1S/C19H24F2N2O2/c20-16-5-1-6-17(21)15(16)9-8-14-4-2-10-22(12-14)19(25)13-23-11-3-7-18(23)24/h1,5-6,14H,2-4,7-13H2
• InChIKey: VXNIUBZETKAOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2861438
• LogD (pH = 7.4): 2.2861438
• Log P: 2.2861438
• 摩尔折射率: 91.1982 cm^3
• 极化性: 34.55492 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5