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

• ChemBase编号: 835681
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)CCOC)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C16H23NO3/c1-13-5-3-4-6-15(13)20-14-7-10-17(11-8-14)16(18)9-12-19-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: VUGURQHJEPMYKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.26
• 极化表面积: 38.77 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6455876
• LogD (pH = 7.4): 1.6455876
• Log P: 1.6455876
• 摩尔折射率: 78.4375 cm^3
• 极化性: 30.516369 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5