N-(3,4-dimethoxyphenyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-amine

• ChemBase编号: 430061
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C24H28N4O3/c1-15-16(2)26-21-12-17(7-9-20(21)25-15)24(29)28-11-5-6-19(14-28)27-18-8-10-22(30-3)23(13-18)31-4/h7-10,12-13,19,27H,5-6,11,14H2,1-4H3
• InChIKey: WPECONUPMHVKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.101003
• LogD (pH = 7.4): 2.2816627
• Log P: 2.284532
• 摩尔折射率: 119.9256 cm^3
• 极化性: 46.664276 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.25
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3