3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 429915
• 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(CNC(C)(C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC(C)(C)C
• InChI: InChI=1S/C19H30N2O4/c1-18(2,3)20-13-19(23)10-7-11-21(17(19)22)12-14-8-6-9-15(24-4)16(14)25-5/h6,8-9,20,23H,7,10-13H2,1-5H3
• InChIKey: YBSAGNAIQCPHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.457283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7766294
• LogD (pH = 7.4): -0.6606959
• Log P: 1.3922143
• 摩尔折射率: 97.2815 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7