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

• ChemBase编号: 318161
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: n1c(noc1C)CC1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C14H18ClN3O2/c1-10-16-14(17-20-10)8-11-4-6-18(7-5-11)9-12-2-3-13(15)19-12/h2-3,11H,4-9H2,1H3
• InChIKey: FXZHYAANTUNVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12507547
• LogD (pH = 7.4): 1.764696
• Log P: 2.1169593
• 摩尔折射率: 77.85 cm^3
• 极化性: 29.281921 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.04
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4