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

• ChemBase编号: 642270
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H28N4O/c1-15-7-9-20(12-16(15)2)27-21-6-5-11-28(14-21)24(29)19-8-10-22-23(13-19)26-18(4)17(3)25-22/h7-10,12-13,21,27H,5-6,11,14H2,1-4H3
• InChIKey: ISHMBWYPFRAMKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4770658
• LogD (pH = 7.4): 3.6244717
• Log P: 3.6267176
• 摩尔折射率: 117.0816 cm^3
• 极化性: 45.18308 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3