1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 739199
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1oc(cc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O5/c1-15-8-9-17(28-15)12-22-14-21(25)10-5-11-23(20(21)24)13-16-6-4-7-18(26-2)19(16)27-3/h4,6-9,22,25H,5,10-14H2,1-3H3
• InChIKey: GIBKAWZFGQTYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7430214
• LogD (pH = 7.4): 0.91548145
• Log P: 1.3225358
• 摩尔折射率: 105.6291 cm^3
• 极化性: 40.964314 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: 1.69
• LOG S: -3.48
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8