1-(2-methoxyacetyl)-N-methyl-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 742805
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-22(12-15-10-20-16-7-3-4-8-17(16)21-15)19(25)14-6-5-9-23(11-14)18(24)13-26-2/h3-4,7-8,10,14H,5-6,9,11-13H2,1-2H3
• InChIKey: KFKRKKJCEUBCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24411872
• LogD (pH = 7.4): 0.24414708
• Log P: 0.24414745
• 摩尔折射率: 96.039 cm^3
• 极化性: 38.689888 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.11
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5