N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 381678
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(ccc2F)C)F)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C22H24F2N2O3/c1-14-7-9-18(23)17(21(14)24)11-25-22(28)16-8-10-20(27)26(13-16)12-15-5-3-4-6-19(15)29-2/h3-7,9,16H,8,10-13H2,1-2H3,(H,25,28)
• InChIKey: OYYWMCOGXWGTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.162727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.974121
• LogD (pH = 7.4): 2.974121
• Log P: 2.974121
• 摩尔折射率: 105.7228 cm^3
• 极化性: 40.00388 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.14
• LOG S: -4.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5