N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 719772
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(CC(CO)CCC1)CCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C19H28N2O4/c1-2-18(23)16-5-7-17(8-6-16)25-14-19(24)20-9-11-21-10-3-4-15(12-21)13-22/h5-8,15,22H,2-4,9-14H2,1H3,(H,20,24)
• InChIKey: IWQWZGJIHAJYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.795981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7813115
• LogD (pH = 7.4): -0.008031995
• Log P: 0.8073363
• 摩尔折射率: 96.817 cm^3
• 极化性: 37.629745 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.97
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9