methyl 2-[({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate

• ChemBase编号: 715091
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4/c1-23-14(20)9-18-11-16(22)7-2-8-19(15(16)21)10-12-3-5-13(17)6-4-12/h3-6,18,22H,2,7-11H2,1H3
• InChIKey: VYGFGHWDVRPXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate
• IUPAC传统名: methyl 2-[({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetate
• 别名: methyl N-{[1-(4-fluorobenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.449251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09888995
• LogD (pH = 7.4): 0.4142194
• Log P: 0.42017645
• 摩尔折射率: 81.6196 cm^3
• 极化性: 31.879276 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: 1.34
• LOG S: -2.62
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6