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

• ChemBase编号: 770511
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H25N3O2/c1-3-24-19(23)12-15-8-6-7-11-22(15)13-18-14(2)20-16-9-4-5-10-17(16)21-18/h4-5,9-10,15H,3,6-8,11-13H2,1-2H3
• InChIKey: KLLXQDWKHOHLLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41264006
• LogD (pH = 7.4): 2.1141136
• Log P: 2.5811484
• 摩尔折射率: 92.1763 cm^3
• 极化性: 37.80509 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6