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

• ChemBase编号: 860163
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)COC)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C16H23NO3/c1-13-5-3-7-15(9-13)20-11-14-6-4-8-17(10-14)16(18)12-19-2/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: KKYAXYRJZCHTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.833853
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9107324
• LogD (pH = 7.4): 1.9107324
• Log P: 1.9107324
• 摩尔折射率: 78.4573 cm^3
• 极化性: 30.515696 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5