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

• ChemBase编号: 589154
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)17-6-4-16(5-7-17)13-24-11-3-10-21(27,20(24)26)14-22-12-19(25)23-18-8-9-18/h4-7,15,18,22,27H,3,8-14H2,1-2H3,(H,23,25)
• InChIKey: MYCZUOGMLKCJHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448818
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0535748
• LogD (pH = 7.4): 0.66679764
• Log P: 1.2588876
• 摩尔折射率: 104.755 cm^3
• 极化性: 40.978382 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: 1.19
• LOG S: -2.94
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8