2,8-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 478284
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C23H25N3O/c1-16-8-7-11-19-20(14-17(2)24-22(16)19)23(27)26-13-12-25(3)15-21(26)18-9-5-4-6-10-18/h4-11,14,21H,12-13,15H2,1-3H3
• InChIKey: LHAJJWKCVWHNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 2,8-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline
• 别名: 2,8-dimethyl-4-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2103894
• LogD (pH = 7.4): 3.5646582
• Log P: 3.7050443
• 摩尔折射率: 108.8167 cm^3
• 极化性: 42.966534 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2