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

• ChemBase编号: 522520
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O3/c1-16(2)18-9-7-17(8-10-18)14-25-12-6-11-22(28,20(25)27)15-23-13-19(26)24-21(3,4)5/h7-10,16,23,28H,6,11-15H2,1-5H3,(H,24,26)
• InChIKey: HCXLUXDUKZOODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448931
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.46486735
• LogD (pH = 7.4): 1.2554568
• Log P: 1.8472826
• 摩尔折射率: 111.3494 cm^3
• 极化性: 43.54554 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.05
• LOG S: -3.79
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8