3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,6-dimethylquinoline

• ChemBase编号: 566258
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C22H26N4O/c1-16-6-7-21-18(13-16)14-20(17(2)24-21)22(27)26-10-4-3-5-19(26)8-11-25-12-9-23-15-25/h6-7,9,12-15,19H,3-5,8,10-11H2,1-2H3
• InChIKey: WFKQIDJBNMCXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,6-dimethylquinoline
• IUPAC传统名: 3-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,6-dimethylquinoline
• 别名: 3-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4025397
• LogD (pH = 7.4): 2.8818529
• Log P: 2.9507043
• 摩尔折射率: 107.1019 cm^3
• 极化性: 41.891354 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4