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

• ChemBase编号: 761738
• 分子式: C17H23F2NO2
• 平均质量: 311.3668264
• 单一同位素质量: 311.16968542
• SMILES: N1(C(=O)CCOC)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H23F2NO2/c1-22-11-9-17(21)20-10-3-4-13(12-20)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,13H,3-4,7-12H2,1H3
• InChIKey: LMCMEQAHGKESDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-methoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.003639
• LogD (pH = 7.4): 3.0036392
• Log P: 3.0036392
• 摩尔折射率: 81.7555 cm^3
• 极化性: 31.060778 Å^3
• 极化表面积: 29.54 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: 3.26
• LOG S: -3.48
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5