3-methyl-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 719718
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-15-11-22-25(12-15)13-17-7-9-24(10-8-17)20(27)14-26-19-6-4-3-5-18(19)23-16(2)21(26)28/h3-6,11-12,17H,7-10,13-14H2,1-2H3
• InChIKey: GIVJRIUSDWEFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinoxalin-2-one
• 别名: 3-methyl-1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.26754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4230394
• LogD (pH = 7.4): 1.4231771
• Log P: 1.4231788
• 摩尔折射率: 120.0543 cm^3
• 极化性: 40.33592 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4