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

• ChemBase编号: 625013
• 分子式: C20H20F4N2O2
• 平均质量: 396.3786128
• 单一同位素质量: 396.14609077
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)F
• InChI: InChI=1S/C20H20F4N2O2/c21-15-5-6-16(22)14(9-15)10-25-12-20(28)7-2-8-26(19(20)27)11-13-3-1-4-17(23)18(13)24/h1,3-6,9,25,28H,2,7-8,10-12H2
• InChIKey: WMPQSVQHNBZTRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6517239
• LogD (pH = 7.4): 2.3696384
• Log P: 2.948878
• 摩尔折射率: 96.0277 cm^3
• 极化性: 36.131744 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: 3.5
• LOG S: -4.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6