2-(2-{1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)pyridine

• ChemBase编号: 521718
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-17-8-10-18(11-9-17)21-16-22(26-25-21)23(28)27-15-5-3-7-20(27)13-12-19-6-2-4-14-24-19/h2,4,6,8-11,14,16,20H,3,5,7,12-13,15H2,1H3,(H,25,26)
• InChIKey: XOYGCEWEZOCGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.066495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0186377
• LogD (pH = 7.4): 4.064456
• Log P: 4.066
• 摩尔折射率: 111.5002 cm^3
• 极化性: 43.566902 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5