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

• ChemBase编号: 765042
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCN1CCCC1=O
• InChI: InChI=1S/C20H26F2N2O2/c21-17-8-7-15(13-18(17)22)5-6-16-3-1-11-24(14-16)20(26)9-12-23-10-2-4-19(23)25/h7-8,13,16H,1-6,9-12,14H2
• InChIKey: XREGFJTZXWQHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5231562
• LogD (pH = 7.4): 2.5231564
• Log P: 2.5231564
• 摩尔折射率: 95.8976 cm^3
• 极化性: 36.378033 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6