1-ethyl-N-methyl-6-oxo-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 786854
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C18H22N4O2/c1-3-22-11-13(8-9-17(22)23)18(24)21(2)12-14-10-19-15-6-4-5-7-16(15)20-14/h4-7,10,13H,3,8-9,11-12H2,1-2H3
• InChIKey: NHZRZCVCGYSFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-6-oxo-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-6-oxo-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-6-oxo-N-(2-quinoxalinylmethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.1

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59625363
• LogD (pH = 7.4): 0.59628206
• Log P: 0.5962824
• 摩尔折射率: 89.6885 cm^3
• 极化性: 36.153904 Å^3
• 极化表面积: 66.4 Å^2