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

• ChemBase编号: 394477
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(Cc1cocc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1cocc1)C
• InChI: InChI=1S/C21H28N2O5/c1-22(12-16-8-11-28-14-16)15-21(25)9-5-10-23(20(21)24)13-17-6-4-7-18(26-2)19(17)27-3/h4,6-8,11,14,25H,5,9-10,12-13,15H2,1-3H3
• InChIKey: YTLSEOFGLLOHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0750073
• LogD (pH = 7.4): 0.698872
• Log P: 1.5860212
• 摩尔折射率: 105.8966 cm^3
• 极化性: 41.037895 Å^3
• 极化表面积: 75.38 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: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 8