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

• ChemBase编号: 537178
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F3NO2/c1-27-20-16(5-2-6-18(20)23)21(26)25-11-3-4-15(13-25)8-7-14-9-10-17(22)19(24)12-14/h2,5-6,9-10,12,15H,3-4,7-8,11,13H2,1H3
• InChIKey: HMJMGDPLMDVACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.779953
• LogD (pH = 7.4): 4.779953
• Log P: 4.779953
• 摩尔折射率: 97.9528 cm^3
• 极化性: 36.433784 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5