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

• ChemBase编号: 820012
• 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(CNC(C(=O)N)(C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC(C(=O)N)(C)C
• InChI: InChI=1S/C19H29N3O5/c1-18(2,16(20)23)21-12-19(25)9-6-10-22(17(19)24)11-13-7-5-8-14(26-3)15(13)27-4/h5,7-8,21,25H,6,9-12H2,1-4H3,(H2,20,23)
• InChIKey: TZPBSSZDDSLWMH-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]-2-methylpropanamide
• IUPAC传统名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-2-methylpropanamide
• 别名: N~2~-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.448402
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4199767
• LogD (pH = 7.4): -0.6871954
• Log P: 0.010825437
• 摩尔折射率: 100.5899 cm^3
• 极化性: 39.495686 Å^3
• 极化表面积: 114.12 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: -0.27
• LOG S: -3.05
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 8