1-[(2,3-dimethoxyphenyl)methyl]-3-[(ethylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 476138
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC
• Canonical SMILES: CCNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H26N2O4/c1-4-18-12-17(21)9-6-10-19(16(17)20)11-13-7-5-8-14(22-2)15(13)23-3/h5,7-8,18,21H,4,6,9-12H2,1-3H3
• InChIKey: KJBKFDGQUIMHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(ethylamino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(ethylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-[(ethylamino)methyl]-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4427612
• LogD (pH = 7.4): -1.1991247
• Log P: 0.6950626
• 摩尔折射率: 88.2245 cm^3
• 极化性: 34.573452 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 0.54
• LOG S: -2.01
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7