1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 476616
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1c(onc1C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C13H17N3O2/c1-10-14-13(18-15-10)11-4-6-16(7-5-11)9-12-3-2-8-17-12/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: XVEIFSHETILPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-(2-furylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5753356
• LogD (pH = 7.4): 1.1650866
• Log P: 1.719262
• 摩尔折射率: 68.469 cm^3
• 极化性: 25.451355 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.82
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3