2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 419085
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2nc3c(nc2C)cccc3)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5/c1-15-21(24-18-9-3-2-8-17(18)23-15)14-27-12-6-7-16(13-27)22-25-19-10-4-5-11-20(19)26-22/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,25,26)
• InChIKey: QJEQUIXBQYFIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• Acid pKa: 12.281901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43982092
• LogD (pH = 7.4): 2.422375
• Log P: 3.2882497
• 摩尔折射率: 105.0558 cm^3
• 极化性: 43.602825 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: 3.18
• LOG S: -4.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3