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

• ChemBase编号: 452971
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: n1c(onc1CCC(C)C)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)CCC(C)C
• InChI: InChI=1S/C16H29N3O2/c1-13(2)7-8-15-17-16(21-18-15)12-19-10-5-4-6-14(19)9-11-20-3/h13-14H,4-12H2,1-3H3
• InChIKey: IKUNDSOSINSDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98329407
• LogD (pH = 7.4): 2.637937
• Log P: 3.011395
• 摩尔折射率: 85.2668 cm^3
• 极化性: 32.630245 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.8
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6