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

• ChemBase编号: 725133
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(onc1C)CC1CCN(Cc2ccc(c3occc3)cc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H23N3O2/c1-15-21-20(25-22-15)13-16-8-10-23(11-9-16)14-17-4-6-18(7-5-17)19-3-2-12-24-19/h2-7,12,16H,8-11,13-14H2,1H3
• InChIKey: XFYBRERMMXYYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47330293
• LogD (pH = 7.4): 2.2114158
• Log P: 3.5677247
• 摩尔折射率: 98.1803 cm^3
• 极化性: 38.217823 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: 3.14
• LOG S: -3.33
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5