2,3-dimethyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoxaline

• ChemBase编号: 361569
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc3nc(c(nc3cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H27N5O/c1-14(2)27-12-9-23-21(27)17-7-10-26(11-8-17)22(28)18-5-6-19-20(13-18)25-16(4)15(3)24-19/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3
• InChIKey: PHXKNOYVFKYYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoxaline
• IUPAC传统名: 6-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,3-dimethylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4621594
• LogD (pH = 7.4): 2.1021008
• Log P: 2.1311672
• 摩尔折射率: 108.761 cm^3
• 极化性: 42.74933 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3