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

• ChemBase编号: 516197
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(noc1CN1C(CCOC)CCCC1)C1CC1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H23N3O2/c1-18-9-7-12-4-2-3-8-17(12)10-13-15-14(16-19-13)11-5-6-11/h11-12H,2-10H2,1H3
• InChIKey: SEAOCJUELPIQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.034521796
• LogD (pH = 7.4): 1.5928583
• Log P: 1.929213
• 摩尔折射率: 74.2885 cm^3
• 极化性: 28.232624 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -0.99
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5