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

• ChemBase编号: 569259
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O4/c1-13-5-3-6-14(9-13)11-19-8-4-7-17(22,16(19)21)12-18-10-15(20)23-2/h3,5-6,9,18,22H,4,7-8,10-12H2,1-2H3
• InChIKey: CEOQUNUKIIXXAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.83
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.7

JChem

• 摩尔折射率: 86.4444 cm^3
• 极化性: 33.913944 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
• Acid pKa: 12.449251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4696094
• LogD (pH = 7.4): 0.7849389
• Log P: 0.7908959