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

• ChemBase编号: 613858
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H30N4/c1-16-21(23-20-8-4-3-7-19(20)22-16)15-24-13-9-18(10-14-24)17(2)25-11-5-6-12-25/h3-4,7-8,17-18H,5-6,9-15H2,1-2H3
• InChIKey: MEVDMBXCXRFPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7778044
• LogD (pH = 7.4): -0.748725
• Log P: 2.7630966
• 摩尔折射率: 102.2913 cm^3
• 极化性: 41.587414 Å^3
• 极化表面积: 32.26 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: 2.95
• LOG S: -3.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4