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

• ChemBase编号: 702700
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28F2N2O2/c22-18-10-9-16(14-19(18)23)7-8-17-4-1-13-25(15-17)21(27)6-3-12-24-11-2-5-20(24)26/h9-10,14,17H,1-8,11-13,15H2
• InChIKey: CUNMPZDDRHWEOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 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: 38.20776 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7