1-[(2,3-difluorophenyl)methyl]-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 450956
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H23F3N2O2/c1-14-6-7-17(22)10-16(14)11-25-13-21(28)8-3-9-26(20(21)27)12-15-4-2-5-18(23)19(15)24/h2,4-7,10,25,28H,3,8-9,11-13H2,1H3
• InChIKey: UIOXCFHMDKPXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-{[(5-fluoro-2-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48316854
• LogD (pH = 7.4): 2.1409056
• Log P: 3.3195975
• 摩尔折射率: 100.8525 cm^3
• 极化性: 38.106903 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.81
• LOG S: -4.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6