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

• ChemBase编号: 365104
• 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(CNC(C(=O)NC)(C)C)O
• Canonical SMILES: CNC(=O)C(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)17-9-7-16(8-10-17)13-24-12-6-11-21(27,19(24)26)14-23-20(3,4)18(25)22-5/h7-10,15,23,27H,6,11-14H2,1-5H3,(H,22,25)
• InChIKey: ZGMRLTDEZJOXEB-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}-N,2-dimethylpropanamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide
• 别名: 2-({[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.448301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67152613
• LogD (pH = 7.4): 1.0625832
• Log P: 1.7948532
• 摩尔折射率: 106.751 cm^3
• 极化性: 41.70469 Å^3
• 极化表面积: 81.67 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: 1.52
• LOG S: -3.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7