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

• ChemBase编号: 686847
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCN1CCCO1
• InChI: InChI=1S/C19H26F2N2O2/c20-17-7-6-15(13-18(17)21)4-5-16-3-1-9-22(14-16)19(24)8-11-23-10-2-12-25-23/h6-7,13,16H,1-5,8-12,14H2
• InChIKey: DQLMASMEEKAGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(2-isoxazolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.570593
• LogD (pH = 7.4): 2.570757
• Log P: 2.570759
• 摩尔折射率: 92.5797 cm^3
• 极化性: 35.530785 Å^3
• 极化表面积: 32.78 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: 3.56
• LOG S: -2.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6