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

• ChemBase编号: 716993
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1C)CN1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-3-4-17-16(9-13)18(25)10-15(21-17)11-23-5-7-24(8-6-23)12-19-20-14(2)26-22-19/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: OZYQVSRFHPNJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7631449
• LogD (pH = 7.4): 2.4664624
• Log P: 2.4908686
• 摩尔折射率: 100.2521 cm^3
• 极化性: 39.140778 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.17
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4