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

• ChemBase编号: 523626
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCN1CCCCC1=O
• InChI: InChI=1S/C21H28F2N2O2/c22-18-9-8-16(14-19(18)23)6-7-17-4-3-12-25(15-17)21(27)10-13-24-11-2-1-5-20(24)26/h8-9,14,17H,1-7,10-13,15H2
• InChIKey: ZEYKYXUWLGPOHY-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)piperidin-2-one
• IUPAC传统名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• 别名: 1-(3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9677248
• LogD (pH = 7.4): 2.967725
• Log P: 2.967725
• 摩尔折射率: 100.4986 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6