5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 499851
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2c3c(nccc3)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H26N4/c1-18-9-11-19(12-10-18)23-15-27-28-25(23)21-6-4-14-29(17-21)16-20-5-2-8-24-22(20)7-3-13-26-24/h2-3,5,7-13,15,21H,4,6,14,16-17H2,1H3,(H,27,28)
• InChIKey: DARQBUSRZOOLPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.241928
• LogD (pH = 7.4): 2.2379494
• Log P: 4.691921
• 摩尔折射率: 119.0281 cm^3
• 极化性: 48.004646 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: 4.57
• LOG S: -5.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4