2-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 453571
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)18-21-19(22-26-18)24-9-7-23(8-10-24)12-14-11-17(25)15-5-3-4-6-16(15)20-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,25)
• InChIKey: KTKANQRIUOVAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 2-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.021711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.93793
• LogD (pH = 7.4): 3.3030488
• Log P: 3.3118422
• 摩尔折射率: 100.7335 cm^3
• 极化性: 38.825855 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.36
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4