2-(2-methoxyethoxy)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 518817
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)COCCOC)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C18H27NO4/c1-15-5-7-17(8-6-15)23-13-16-4-3-9-19(12-16)18(20)14-22-11-10-21-2/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: LSHBZJDMPFSNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2-methoxyethoxy)acetyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.816654
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8637568
• LogD (pH = 7.4): 1.8637568
• Log P: 1.8637568
• 摩尔折射率: 89.5008 cm^3
• 极化性: 34.896893 Å^3
• 极化表面积: 48.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.69
• 极化表面积: 48.0 Å^2