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

• ChemBase编号: 722743
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(=O)NC
• Canonical SMILES: CNC(=O)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)16-7-5-15(6-8-16)12-22-10-4-9-19(25,18(22)24)13-21-11-17(23)20-3/h5-8,14,21,25H,4,9-13H2,1-3H3,(H,20,23)
• InChIKey: WKSMABUKIRRGIY-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-methylacetamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• 别名: N~2~-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.449113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5199122
• LogD (pH = 7.4): 0.20057948
• Log P: 0.79332304
• 摩尔折射率: 97.5438 cm^3
• 极化性: 38.024563 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: 0.82
• LOG S: -2.43
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7