4-{[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 851073
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: n1c(noc1CC1CC1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CC1CC1
• InChI: InChI=1S/C13H21N3O/c1-16-6-4-11(5-7-16)8-12-14-13(17-15-12)9-10-2-3-10/h10-11H,2-9H2,1H3
• InChIKey: YSCAHVSYHGLHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1401669
• LogD (pH = 7.4): 0.5659477
• Log P: 2.036039
• 摩尔折射率: 68.0149 cm^3
• 极化性: 25.608297 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.22
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4