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

• ChemBase编号: 689114
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(onc1CC1CCN(Cc2nc3c(cc2)cccc3)CC1)C1CC1
• Canonical SMILES: c1ccc2c(c1)nc(cc2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H24N4O/c1-2-4-19-16(3-1)7-8-18(22-19)14-25-11-9-15(10-12-25)13-20-23-21(26-24-20)17-5-6-17/h1-4,7-8,15,17H,5-6,9-14H2
• InChIKey: IPIBCTGASKQFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5778644
• LogD (pH = 7.4): 3.3209503
• Log P: 3.883698
• 摩尔折射率: 101.4515 cm^3
• 极化性: 39.97945 Å^3
• 极化表面积: 55.05 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: 2.83
• LOG S: -3.15
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5