2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]acetamide

• ChemBase编号: 785320
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCC(=O)N
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCC(=O)N
• InChI: InChI=1S/C16H23N3O4/c1-23-13-5-2-4-12(8-13)10-19-7-3-6-16(22,15(19)21)11-18-9-14(17)20/h2,4-5,8,18,22H,3,6-7,9-11H2,1H3,(H2,17,20)
• InChIKey: UPOVNYWRRRAYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]acetamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]acetamide
• 别名: N~2~-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.449297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1042073
• LogD (pH = 7.4): -1.3908955
• Log P: -0.83303344
• 摩尔折射率: 84.9195 cm^3
• 极化性: 33.286705 Å^3
• 极化表面积: 104.89 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: 3
• Log P: -0.78
• LOG S: -2.19
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7