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

• ChemBase编号: 704910
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)C(O)(CNCC(=O)N(C)C)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-21(2)17(23)14-20-15-19(25)11-7-13-22(18(19)24)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,20,25H,6-7,10-15H2,1-2H3
• InChIKey: YSNUAVSPZQKVTR-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,N-dimethylacetamide
• IUPAC传统名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)-N,N-dimethylacetamide
• 别名: N~2~-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}-N~1~,N~1~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.451063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8522086
• LogD (pH = 7.4): -0.12572323
• Log P: 0.5052198
• 摩尔折射率: 97.6057 cm^3
• 极化性: 38.105076 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.71
• LOG S: -2.34
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8