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

• ChemBase编号: 785628
• 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(Cc1occc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1ccco1)C
• InChI: InChI=1S/C21H28N2O5/c1-22(14-17-8-5-12-28-17)15-21(25)10-6-11-23(20(21)24)13-16-7-4-9-18(26-2)19(16)27-3/h4-5,7-9,12,25H,6,10-11,13-15H2,1-3H3
• InChIKey: HKENMFHVDKIFDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1605145
• LogD (pH = 7.4): 0.61326003
• Log P: 1.5060223
• 摩尔折射率: 105.7741 cm^3
• 极化性: 41.038643 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