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

• ChemBase编号: 746092
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)C(O)(CNCC(=O)NC)CCCN1CCCc1ccccc1
• Canonical SMILES: CNC(=O)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c1-19-16(22)13-20-14-18(24)10-6-12-21(17(18)23)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,20,24H,5-6,9-14H2,1H3,(H,19,22)
• InChIKey: CRJLPXQYIKWNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)-N-methylacetamide
• IUPAC传统名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)-N-methylacetamide
• 别名: N~2~-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.450725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0316992
• LogD (pH = 7.4): -0.311206
• Log P: 0.28154376
• 摩尔折射率: 92.709 cm^3
• 极化性: 36.2657 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: 0.41
• LOG S: -1.98
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8