1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one

• ChemBase编号: 716020
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28F2N2O2/c22-18-6-1-7-19(23)17(18)11-10-16-5-2-14-25(15-16)21(27)9-4-13-24-12-3-8-20(24)26/h1,6-7,16H,2-5,8-15H2
• InChIKey: WHJWZQLPKKQDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• 别名: 1-(4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-4-oxobutyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8118174
• LogD (pH = 7.4): 2.8118176
• Log P: 2.8118176
• 摩尔折射率: 100.6526 cm^3
• 极化性: 38.212936 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.14
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2