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

• ChemBase编号: 348992
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23F2NO2/c1-26-20-18(5-2-6-19(20)23)21(25)24-13-3-4-16(14-24)8-7-15-9-11-17(22)12-10-15/h2,5-6,9-12,16H,3-4,7-8,13-14H2,1H3
• InChIKey: KEJPCTLLTNKPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.637251
• LogD (pH = 7.4): 4.637251
• Log P: 4.637251
• 摩尔折射率: 97.7364 cm^3
• 极化性: 36.700138 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: 4.44
• LOG S: -5.61
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5