2,3-dimethyl-6-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]quinoxaline

• ChemBase编号: 461195
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21N5O2/c1-13-14(2)24-18-12-15(4-5-17(18)23-13)19(26)25-10-6-16(7-11-25)27-20-21-8-3-9-22-20/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3
• InChIKey: OOTFQGHCPNEEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2672119
• LogD (pH = 7.4): 1.2672969
• Log P: 1.267298
• 摩尔折射率: 100.0997 cm^3
• 极化性: 39.383102 Å^3
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 3