2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 597045
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)COC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C15H21NO3/c1-12-4-3-5-14(10-12)19-13-6-8-16(9-7-13)15(17)11-18-2/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: PYEFWMNTGXZCLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4085748
• LogD (pH = 7.4): 1.4085748
• Log P: 1.4085748
• 摩尔折射率: 73.7381 cm^3
• 极化性: 28.675827 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.02
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4