3-(2,5-difluorobenzoyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine

• ChemBase编号: 763533
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: c1(C(=O)C2CN(CCOc3c(OC)cccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1ccccc1OCCN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H23F2NO3/c1-26-19-6-2-3-7-20(19)27-12-11-24-10-4-5-15(14-24)21(25)17-13-16(22)8-9-18(17)23/h2-3,6-9,13,15H,4-5,10-12,14H2,1H3
• InChIKey: WVLCQGVUGUBKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
• 别名: (2,5-difluorophenyl){1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.433204
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.203539
• LogD (pH = 7.4): 3.7163968
• Log P: 3.9452088
• 摩尔折射率: 99.4813 cm^3
• 极化性: 38.052135 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.08
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7