1-(2,6-difluoro-3-methylbenzoyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 740325
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(c(ccc1F)C)F
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H23F2NO2/c1-14-5-8-17(9-6-14)26-13-16-4-3-11-24(12-16)21(25)19-18(22)10-7-15(2)20(19)23/h5-10,16H,3-4,11-13H2,1-2H3
• InChIKey: LLKUNDKHOVFUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7378535
• LogD (pH = 7.4): 4.7378535
• Log P: 4.7378535
• 摩尔折射率: 98.1484 cm^3
• 极化性: 36.627533 Å^3

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.54