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

• ChemBase编号: 586107
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1C)CC1CCN(Cc2oc(cc2)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C21H22N4O2/c1-15-23-21(24-27-15)12-16-8-10-25(11-9-16)14-18-6-7-20(26-18)19-5-3-2-4-17(19)13-22/h2-7,16H,8-12,14H2,1H3
• InChIKey: UZVRSCGYGSOBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31639922
• LogD (pH = 7.4): 2.0840547
• Log P: 3.2969654
• 摩尔折射率: 103.7794 cm^3
• 极化性: 40.04976 Å^3
• 极化表面积: 79.09 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.14
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 5