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

• ChemBase编号: 652698
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(=O)N
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNCC(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)15-6-4-14(5-7-15)11-21-9-3-8-18(24,17(21)23)12-20-10-16(19)22/h4-7,13,20,24H,3,8-12H2,1-2H3,(H2,19,22)
• InChIKey: OPQDHKOHVOBAIP-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}acetamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]acetamide
• 别名: N~2~-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.449318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7015268
• LogD (pH = 7.4): 0.0117849605
• Log P: 0.569647
• 摩尔折射率: 92.6471 cm^3
• 极化性: 36.185432 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: 0.64
• LOG S: -2.18
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7