6-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 699268
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-14-15(2)23-19-10-17(5-6-18(19)22-14)20(26)25-8-3-4-16(12-25)11-24-9-7-21-13-24/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3
• InChIKey: VHWSYITWTKNFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]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): 0.744392
• LogD (pH = 7.4): 1.2086781
• Log P: 1.2770572
• 摩尔折射率: 99.5969 cm^3
• 极化性: 39.1451 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: 0.78
• LOG S: -2.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3