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

• ChemBase编号: 576402
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(=O)N(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(=O)N(C)C
• InChI: InChI=1S/C19H29N3O5/c1-21(2)16(23)11-20-13-19(25)9-6-10-22(18(19)24)12-14-7-5-8-15(26-3)17(14)27-4/h5,7-8,20,25H,6,9-13H2,1-4H3
• InChIKey: KNEZHUPTGJCQAP-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,N-dimethylacetamide
• IUPAC传统名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N,N-dimethylacetamide
• 别名: N~2~-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~1~-dimethylglycinamide

理论计算性质

JChem

• Log P: -0.54335254
• 摩尔折射率: 101.1761 cm^3
• 极化性: 39.495686 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.449499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9007735
• LogD (pH = 7.4): -1.1742892

Provided by Chembridge

• Log P: -0.47
• LOG S: -2.88
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2