1-[(2-methoxynaphthalen-1-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 789668
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(noc1C)CC1CCN(Cc2c3c(ccc2OC)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1CN1CCC(CC1)Cc1noc(n1)C)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-15-22-21(23-26-15)13-16-9-11-24(12-10-16)14-19-18-6-4-3-5-17(18)7-8-20(19)25-2/h3-8,16H,9-14H2,1-2H3
• InChIKey: RHTCKZXAOYJNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxynaphthalen-1-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(2-methoxynaphthalen-1-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[(2-methoxy-1-naphthyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4504667
• LogD (pH = 7.4): 2.1401503
• Log P: 3.6599603
• 摩尔折射率: 103.5666 cm^3
• 极化性: 40.430073 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.5
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5