1-[(2,3-dimethoxyphenyl)methyl]-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 643823
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(C)(C)C
• InChI: InChI=1S/C20H32N2O4/c1-19(2,3)13-21-14-20(24)10-7-11-22(18(20)23)12-15-8-6-9-16(25-4)17(15)26-5/h6,8-9,21,24H,7,10-14H2,1-5H3
• InChIKey: WMZOFXSCMSOSFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.089115 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
• Acid pKa: 12.459906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2204581
• LogD (pH = 7.4): -0.17097372
• Log P: 1.9605587
• 摩尔折射率: 101.6182 cm^3

Provided by Chembridge

• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.37