6-ethyl-2-methyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 465354
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1C(c2nn(cc2)C)CCCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C22H26N4O/c1-4-16-8-9-19-17(14-16)18(13-15(2)23-19)22(27)26-11-6-5-7-21(26)20-10-12-25(3)24-20/h8-10,12-14,21H,4-7,11H2,1-3H3
• InChIKey: SSWIGMFCEAMZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(1-methyl-1H-pyrazol-3-yl)-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): 3.8095605
• LogD (pH = 7.4): 3.8143196
• Log P: 3.8143806
• 摩尔折射率: 117.9659 cm^3
• 极化性: 41.80095 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: 2.5
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3