2-(diethylamino)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 820290
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C(=O)CN(CC)CC)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)CCc1c(F)cccc1F)CC
• InChI: InChI=1S/C19H28F2N2O/c1-3-22(4-2)14-19(24)23-12-6-7-15(13-23)10-11-16-17(20)8-5-9-18(16)21/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3
• InChIKey: OZZWJAFTSAIUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: (2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)diethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0346762
• LogD (pH = 7.4): 2.8032606
• Log P: 3.5458624
• 摩尔折射率: 93.5289 cm^3
• 极化性: 35.52789 Å^3
• 极化表面积: 23.55 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: 4.39
• LOG S: -5.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7