1-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 653867
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H28N4O/c1-16-20(23-19-6-3-2-5-18(19)22-16)15-24-12-8-17(9-13-24)10-14-25-11-4-7-21(25)26/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: SDVRZUGQQMJGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7084444
• LogD (pH = 7.4): 1.0559986
• Log P: 1.7612363
• 摩尔折射率: 102.176 cm^3
• 极化性: 41.213234 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5