1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 461711
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCC1(O)CCCN(C1=O)CC(C)(C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-14-10-15(2)22-17(26-6)16(14)11-21-12-20(25)8-7-9-23(18(20)24)13-19(3,4)5/h10,21,25H,7-9,11-13H2,1-6H3
• InChIKey: FXHRLWSIURDBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2673367
• LogD (pH = 7.4): 1.4645773
• Log P: 2.1398065
• 摩尔折射率: 102.9443 cm^3
• 极化性: 40.203342 Å^3
• 极化表面积: 74.69 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: 2.41
• LOG S: -3.91
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7