N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 399346
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCNC(=O)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-14-5-7-17(8-6-14)23-13-16-4-3-11-20(12-16)18(22)9-10-19-15(2)21/h5-8,16H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: XQHPZFLNORWCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• 别名: N-(3-{3-[(4-methylphenoxy)methyl]piperidin-1-yl}-3-oxopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.601446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2165833
• LogD (pH = 7.4): 1.2165834
• Log P: 1.2165834
• 摩尔折射率: 89.5068 cm^3
• 极化性: 34.717968 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6