3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 581552
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]c1=O)cccc2)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-15-21-10-13-24(15)12-9-16-6-4-5-11-25(16)14-19-20(26)23-18-8-3-2-7-17(18)22-19/h2-3,7-8,10,13,16H,4-6,9,11-12,14H2,1H3,(H,23,26)
• InChIKey: NOQWHNVGRDHISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinoxalin-2-one
• 别名: 3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 11.458989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0440956
• LogD (pH = 7.4): 1.2540041
• Log P: 2.1205382
• 摩尔折射率: 105.4424 cm^3
• 极化性: 38.80719 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.87
• LOG S: -3.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5