1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 355541
• 分子式: C15H20F2N2O3
• 平均质量: 314.3277064
• 单一同位素质量: 314.14419895
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C15H20F2N2O3/c16-12-4-1-3-11(13(12)17)9-19-7-2-5-15(22,14(19)21)10-18-6-8-20/h1,3-4,18,20,22H,2,5-10H2
• InChIKey: DEKFJEDQCGOPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7023647
• LogD (pH = 7.4): -1.1262598
• Log P: 0.24889901
• 摩尔折射率: 77.2746 cm^3
• 极化性: 29.611189 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.59
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6