3-(2,5-difluorobenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine

• ChemBase编号: 379310
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: c1(C(=O)C2CN(Cc3c(OCC)cccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H23F2NO2/c1-2-26-20-8-4-3-6-15(20)13-24-11-5-7-16(14-24)21(25)18-12-17(22)9-10-19(18)23/h3-4,6,8-10,12,16H,2,5,7,11,13-14H2,1H3
• InChIKey: UDUMJUQJPCJHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(2-ethoxyphenyl)methyl]piperidine
• 别名: (2,5-difluorophenyl)[1-(2-ethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.429761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.687229
• LogD (pH = 7.4): 4.172701
• Log P: 4.38244
• 摩尔折射率: 98.2903 cm^3
• 极化性: 37.342274 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: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.13
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4