8-methoxy-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 512108
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1cnn(c1)CCN1CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O/c1-26-18-4-2-3-16-5-6-17(22-19(16)18)13-24-9-7-23(8-10-24)11-12-25-15-20-14-21-25/h2-6,14-15H,7-13H2,1H3
• InChIKey: CGQWUGZZEXCVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 8-methoxy-2-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline
• 别名: 8-methoxy-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5880015
• LogD (pH = 7.4): 1.0421989
• Log P: 1.3862787
• 摩尔折射率: 112.6796 cm^3
• 极化性: 40.12468 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.88
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6