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

• ChemBase编号: 734251
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C18H28N2O5/c1-19(10-11-21)13-18(23)8-5-9-20(17(18)22)12-14-6-4-7-15(24-2)16(14)25-3/h4,6-7,21,23H,5,8-13H2,1-3H3
• InChIKey: OZCOVWDEBNYLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0265803
• LogD (pH = 7.4): -1.3359936
• Log P: 0.03120054
• 摩尔折射率: 95.0629 cm^3
• 极化性: 37.0533 Å^3
• 极化表面积: 82.47 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: 0.11
• LOG S: -3.17
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 8