2,8-dimethyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 780071
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)c2nccn2C(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H28N4O/c1-15(2)27-12-10-24-22(27)18-8-6-11-26(14-18)23(28)20-13-17(4)25-21-16(3)7-5-9-19(20)21/h5,7,9-10,12-13,15,18H,6,8,11,14H2,1-4H3
• InChIKey: FHEWVBJNNGLKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 4-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline
• 别名: 4-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8420007
• LogD (pH = 7.4): 3.4734886
• Log P: 3.500948
• 摩尔折射率: 111.5856 cm^3
• 极化性: 43.65579 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3