3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 610417
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-17(2)25-21-14-19(6-7-20(21)24-16)23(29)27-9-3-4-18(15-27)5-8-22(28)26-10-12-30-13-11-26/h6-7,14,18H,3-5,8-13,15H2,1-2H3
• InChIKey: KGDBMVQAFWLZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 2,3-dimethyl-6-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0658786
• LogD (pH = 7.4): 1.0659537
• Log P: 1.0659547
• 摩尔折射率: 113.6763 cm^3
• 极化性: 44.95708 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4