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

• ChemBase编号: 546820
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H29N3O5/c1-20-16(23)12-21(2)13-19(25)9-6-10-22(18(19)24)11-14-7-5-8-15(26-3)17(14)27-4/h5,7-8,25H,6,9-13H2,1-4H3,(H,20,23)
• InChIKey: XBUKVWYUYALNQU-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)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.440426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.290559
• LogD (pH = 7.4): -0.691121
• Log P: -0.3839807
• 摩尔折射率: 101.5741 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.15
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8