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

• ChemBase编号: 843735
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H28N2O4/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/h5-6,8-9,23H,1,7,10-14H2,2-4H3
• InChIKey: DSURRICUGGCVIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5039535
• LogD (pH = 7.4): 0.22637185
• Log P: 1.4525523
• 摩尔折射率: 97.9333 cm^3
• 极化性: 38.006542 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: 1.53
• LOG S: -3.05
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8