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

• ChemBase编号: 404868
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H28N4O/c1-16-20(23-19-9-3-2-8-18(19)22-16)15-25-12-5-4-7-17(25)11-14-24-13-6-10-21(24)26/h2-3,8-9,17H,4-7,10-15H2,1H3
• InChIKey: XQORHPSYWZULGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-methyl-2-quinoxalinyl)methyl]-2-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): -0.52979875
• LogD (pH = 7.4): 1.2290498
• Log P: 1.895952
• 摩尔折射率: 101.9256 cm^3
• 极化性: 41.21323 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: 1.93
• LOG S: -3.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5