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

• ChemBase编号: 680380
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2NO2/c1-22-10-8-17(21)20-9-2-3-14(12-20)5-4-13-6-7-15(18)16(19)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
• InChIKey: JNVBTDATTADHAY-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-methoxypropan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 3-[2-(3,4-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: 31.055632 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: 3.19
• LOG S: -3.73
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5