1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 708795
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1=O)(O)CNCc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O4/c1-17-8-10-18(11-9-17)14-24-16-23(27)12-5-13-25(22(23)26)15-19-6-4-7-20(28-2)21(19)29-3/h4,6-11,24,27H,5,12-16H2,1-3H3
• InChIKey: KVUCKOPRCDJUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(4-methylbenzyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3741376
• LogD (pH = 7.4): 1.2028815
• Log P: 2.5761492
• 摩尔折射率: 113.1297 cm^3
• 极化性: 44.075153 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.27
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8