2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline

• ChemBase编号: 438758
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H25N5/c1-16-20(23-19-6-3-2-5-18(19)22-16)15-24-12-7-17(8-13-24)9-14-25-11-4-10-21-25/h2-6,10-11,17H,7-9,12-15H2,1H3
• InChIKey: JEQUMIWBZRSDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• 别名: 2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09109504
• LogD (pH = 7.4): 1.8502603
• Log P: 2.5182755
• 摩尔折射率: 109.9828 cm^3
• 极化性: 39.706696 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5