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

• ChemBase编号: 429578
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(C)C
• InChI: InChI=1S/C19H30N2O4/c1-14(2)11-20-13-19(23)9-6-10-21(18(19)22)12-15-7-5-8-16(24-3)17(15)25-4/h5,7-8,14,20,23H,6,9-13H2,1-4H3
• InChIKey: LKOMHMRLMGCASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6081524
• LogD (pH = 7.4): -0.6218614
• Log P: 1.5825578
• 摩尔折射率: 97.2201 cm^3
• 极化性: 38.249847 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: 1.42
• LOG S: -2.97
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8