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

• ChemBase编号: 793920
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1occc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1ccco1
• InChI: InChI=1S/C20H26N2O5/c1-25-17-8-3-6-15(18(17)26-2)13-22-10-5-9-20(24,19(22)23)14-21-12-16-7-4-11-27-16/h3-4,6-8,11,21,24H,5,9-10,12-14H2,1-2H3
• InChIKey: RGZHRSLEBHLZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8973674
• LogD (pH = 7.4): 0.7448549
• Log P: 1.1229744
• 摩尔折射率: 100.4794 cm^3
• 极化性: 39.202595 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.98
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8