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

• ChemBase编号: 719379
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5/c1-13-18(21-17-5-3-2-4-16(17)20-13)12-23-10-7-14(8-11-23)15-6-9-19-22-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,19,22)
• InChIKey: IXLNLFDIZTZBBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053363774
• LogD (pH = 7.4): 1.6610128
• Log P: 2.1585736
• 摩尔折射率: 90.1375 cm^3
• 极化性: 36.01451 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.7
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3