2,8-dimethyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 330208
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1C(c2nn(cc2)C)CCCC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H24N4O/c1-14-7-6-8-16-17(13-15(2)22-20(14)16)21(26)25-11-5-4-9-19(25)18-10-12-24(3)23-18/h6-8,10,12-13,19H,4-5,9,11H2,1-3H3
• InChIKey: PBGFYOAHZOOMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-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): 3.3660626
• LogD (pH = 7.4): 3.3697646
• Log P: 3.369812
• 摩尔折射率: 113.3649 cm^3
• 极化性: 39.958332 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2