3-[2-(3,4-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

• ChemBase编号: 354923
• 分子式: C17H25F2NO
• 平均质量: 297.3833064
• 单一同位素质量: 297.19042087
• SMILES: N1(CC(CCc2cc(c(cc2)F)F)CCC1)CCOCC
• Canonical SMILES: CCOCCN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H25F2NO/c1-2-21-11-10-20-9-3-4-15(13-20)6-5-14-7-8-16(18)17(19)12-14/h7-8,12,15H,2-6,9-11,13H2,1H3
• InChIKey: XCYRXWBQYVMAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.65544045
• LogD (pH = 7.4): 1.9883878
• Log P: 4.023686
• 摩尔折射率: 82.1236 cm^3
• 极化性: 31.31658 Å^3
• 极化表面积: 12.47 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: 4.08
• LOG S: -3.85
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7