2,6-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 687130
• 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)ccc(c3)C)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C23H25N3O/c1-16-9-10-21-19(13-16)20(14-17(2)24-21)23(27)26-12-11-25(3)15-22(26)18-7-5-4-6-8-18/h4-10,13-14,22H,11-12,15H2,1-3H3
• InChIKey: VLZAHQIDDWICQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 2,6-dimethyl-4-(4-methyl-2-phenylpiperazine-1-carbonyl)quinoline
• 别名: 2,6-dimethyl-4-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]quinoline

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 108.8167 cm^3
• 极化性: 42.965015 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2111638
• LogD (pH = 7.4): 3.5651488
• Log P: 3.7050443