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

• ChemBase编号: 687421
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24N4/c1-16-6-8-18(9-7-16)20-13-23-24-21(20)19-5-3-11-25(15-19)14-17-4-2-10-22-12-17/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,23,24)
• InChIKey: HONGZFVMIKOHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1181105
• LogD (pH = 7.4): 1.7149743
• Log P: 3.3165941
• 摩尔折射率: 102.9499 cm^3
• 极化性: 40.387794 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: 3.28
• LOG S: -2.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4