2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 758313
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-21(24-20-9-4-3-8-19(20)23-16)15-25-10-12-26(13-11-25)22(27)17-6-5-7-18(14-17)28-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: INNONSNNWASMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8282471
• LogD (pH = 7.4): 2.2157784
• Log P: 2.2238343
• 摩尔折射率: 107.5174 cm^3
• 极化性: 42.77491 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4