3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 535173
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)N(C)C
• InChI: InChI=1S/C16H22F2N2O/c1-19(2)16(21)20-10-4-5-12(11-20)8-9-13-14(17)6-3-7-15(13)18/h3,6-7,12H,4-5,8-11H2,1-2H3
• InChIKey: GJVIHCUYVGOOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.0545542
• LogD (pH = 7.4): 3.0545545
• Log P: 3.0545545
• 摩尔折射率: 79.0728 cm^3
• 极化性: 29.654371 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1