1-(furan-2-ylmethyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

• ChemBase编号: 445755
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1c(onc1CSC)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C14H19N3O2S/c1-20-10-13-15-14(19-16-13)11-4-6-17(7-5-11)9-12-3-2-8-18-12/h2-3,8,11H,4-7,9-10H2,1H3
• InChIKey: VKXYDRCWBCRPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• 别名: 1-(2-furylmethyl)-4-{3-[(methylthio)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): -0.0024589102
• LogD (pH = 7.4): 1.7327144
• Log P: 2.2709868
• 摩尔折射率: 80.9492 cm^3
• 极化性: 30.428225 Å^3
• 极化表面积: 55.3 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: 1.6
• LOG S: -1.7
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5