2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide

• ChemBase编号: 463082
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(=O)NC
• Canonical SMILES: CNC(=O)CNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H27N3O5/c1-19-15(22)10-20-12-18(24)8-5-9-21(17(18)23)11-13-6-4-7-14(25-2)16(13)26-3/h4,6-7,20,24H,5,8-12H2,1-3H3,(H,19,22)
• InChIKey: QEBNZSPFOYWTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.448903
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0802639
• LogD (pH = 7.4): -1.3597722
• Log P: -0.7670286
• 摩尔折射率: 96.2794 cm^3
• 极化性: 37.662296 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.51
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8