4-({3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 699662
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: c1(c(C2CN(Cc3c4c(ncc3)cccc4)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H26N4/c1-18-7-2-3-9-21(18)23-15-27-28-25(23)20-8-6-14-29(17-20)16-19-12-13-26-24-11-5-4-10-22(19)24/h2-5,7,9-13,15,20H,6,8,14,16-17H2,1H3,(H,27,28)
• InChIKey: HDVPGWIJLMNRSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2508045
• LogD (pH = 7.4): 2.3070354
• Log P: 4.691921
• 摩尔折射率: 119.0281 cm^3
• 极化性: 48.005554 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: 4.27
• LOG S: -5.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4