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

• ChemBase编号: 360864
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(CC(=C)C)C
• InChI: InChI=1S/C20H30N2O4/c1-15(2)12-21(3)14-20(24)10-7-11-22(19(20)23)13-16-8-6-9-17(25-4)18(16)26-5/h6,8-9,24H,1,7,10-14H2,2-5H3
• InChIKey: XVGQDUUDNLBOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4466258
• LogD (pH = 7.4): 0.19408454
• Log P: 1.6959137
• 摩尔折射率: 102.2153 cm^3
• 极化性: 39.846268 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8