5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-6-methylquinoline

• ChemBase编号: 829617
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2c3c(nccc3)ccc2C)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H26N4/c1-3-16-13-23-24-21(16)17-8-11-25(12-9-17)14-19-15(2)6-7-20-18(19)5-4-10-22-20/h4-7,10,13,17H,3,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: UMIVZIUNRPNVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-6-methylquinoline
• IUPAC传统名: 5-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-6-methylquinoline
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-6-methylquinoline

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5798287
• LogD (pH = 7.4): 1.8829432
• Log P: 3.9611292
• 摩尔折射率: 103.6329 cm^3
• 极化性: 40.545746 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.25
• LOG S: -3.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4