2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]quinoline

• ChemBase编号: 525303
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(N2CCN(CC2)C2CCOCC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCN(CC2)C2CCOCC2)c2c(n1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-15-14-19(17-4-2-3-5-18(17)20-15)22-10-8-21(9-11-22)16-6-12-23-13-7-16/h2-5,14,16H,6-13H2,1H3
• InChIKey: IYVQJGOVIPXKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]quinoline
• IUPAC传统名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]quinoline
• 别名: 2-methyl-4-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6133828
• LogD (pH = 7.4): -0.29871705
• Log P: 2.17862
• 摩尔折射率: 93.525 cm^3
• 极化性: 37.21275 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.03
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2