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

• ChemBase编号: 716530
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CCC)C)O
• Canonical SMILES: CCCN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H30N2O4/c1-5-11-20(2)14-19(23)10-7-12-21(18(19)22)13-15-8-6-9-16(24-3)17(15)25-4/h6,8-9,23H,5,7,10-14H2,1-4H3
• InChIKey: OIVBGYDHVBZYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7815738
• LogD (pH = 7.4): -0.48769742
• Log P: 1.6006329
• 摩尔折射率: 98.0432 cm^3
• 极化性: 38.249847 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: 1.57
• LOG S: -3.1
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8