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

• ChemBase编号: 769537
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)18-8-6-17(7-9-18)14-24-13-5-11-21(27,20(24)26)15-22-12-10-19(25)23(3)4/h6-9,16,22,27H,5,10-15H2,1-4H3
• InChIKey: VGLBPAFAMGXMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6702217
• LogD (pH = 7.4): -0.07046028
• Log P: 1.2540119
• 摩尔折射率: 107.1399 cm^3
• 极化性: 41.70469 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.76
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8