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

• ChemBase编号: 426235
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(CC(C(=O)N(Cc2nc3c(nc2)cccc3)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-24(14-16-12-22-18-8-4-5-9-19(18)23-16)21(27)15-10-11-20(26)25(13-15)17-6-2-3-7-17/h4-5,8-9,12,15,17H,2-3,6-7,10-11,13-14H2,1H3
• InChIKey: JKPKVEJLMMSQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5941473
• LogD (pH = 7.4): 1.5941759
• Log P: 1.5941763
• 摩尔折射率: 101.3531 cm^3
• 极化性: 40.951252 Å^3
• 极化表面积: 66.4 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: 1.22
• LOG S: -2.91
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4