1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 583225
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CN1CCCC1=O
• InChI: InChI=1S/C19H24F2N2O2/c20-16-8-7-14(11-17(16)21)5-6-15-3-1-9-22(12-15)19(25)13-23-10-2-4-18(23)24/h7-8,11,15H,1-6,9-10,12-13H2
• InChIKey: KEUPLGKZLQSSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(3,4-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: 34.549793 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: 3.11
• LOG S: -3.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5