8-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 386888
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c2NCCCc2ccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H26N4O/c1-2-14-13-22-23-18(14)16-8-11-24(12-9-16)20(25)17-7-3-5-15-6-4-10-21-19(15)17/h3,5,7,13,16,21H,2,4,6,8-12H2,1H3,(H,22,23)
• InChIKey: VMFWQGKBMICHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 8-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoline
• 别名: 8-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2523284
• LogD (pH = 7.4): 3.2538645
• Log P: 3.253884
• 摩尔折射率: 103.1039 cm^3
• 极化性: 37.50237 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3