1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 715283
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H26N2O5/c1-23-14-6-3-5-13(15(14)24-2)11-19-9-4-7-17(22,16(19)21)12-18-8-10-20/h3,5-6,18,20,22H,4,7-12H2,1-2H3
• InChIKey: IQEUZSUGKSBFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451155
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.303111
• LogD (pH = 7.4): -1.7270062
• Log P: -0.3518474
• 摩尔折射率: 89.7682 cm^3
• 极化性: 35.218887 Å^3
• 极化表面积: 91.26 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: -0.53
• LOG S: -2.52
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 8