methyl 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate

• ChemBase编号: 452437
• 分子式: C16H20F2N2O4
• 平均质量: 342.3378064
• 单一同位素质量: 342.13911357
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O4/c1-24-13(21)8-19-10-16(23)6-3-7-20(15(16)22)9-11-4-2-5-12(17)14(11)18/h2,4-5,19,23H,3,6-10H2,1H3
• InChIKey: UXFAARLMGFFVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate
• IUPAC传统名: methyl 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate
• 别名: methyl N-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.449222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24159189
• LogD (pH = 7.4): 0.55692136
• Log P: 0.5628784
• 摩尔折射率: 81.836 cm^3
• 极化性: 31.649872 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6