2-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}-2-methylpropanamide

• ChemBase编号: 816967
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(C(=O)N)(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNC(C(=O)N)(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)16-8-6-15(7-9-16)12-23-11-5-10-20(26,18(23)25)13-22-19(3,4)17(21)24/h6-9,14,22,26H,5,10-13H2,1-4H3,(H2,21,24)
• InChIKey: CUOMIYNXWYAUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}-2-methylpropanamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-2-methylpropanamide
• 别名: N~2~-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.448498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.85962504
• LogD (pH = 7.4): 0.8731562
• Log P: 1.5711771
• 摩尔折射率: 101.8543 cm^3
• 极化性: 39.86434 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7