6-ethyl-2-methyl-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 861764
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H28N4O/c1-3-18-8-9-22-20(16-18)21(15-17(2)25-22)23(28)27-13-5-4-7-19(27)10-14-26-12-6-11-24-26/h6,8-9,11-12,15-16,19H,3-5,7,10,13-14H2,1-2H3
• InChIKey: ZCUPFNDVFFFSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• 别名: 6-ethyl-2-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7128723
• LogD (pH = 7.4): 3.717863
• Log P: 3.717927
• 摩尔折射率: 122.7548 cm^3
• 极化性: 43.73139 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5