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

• ChemBase编号: 436227
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-15-7-9-16(10-8-15)18-13-19(24-23-18)21(26)25-12-3-2-6-20(25)17-5-4-11-22-14-17/h4-5,7-11,13-14,20H,2-3,6,12H2,1H3,(H,23,24)
• InChIKey: PNYLPDJMYWWOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.060668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.390255
• LogD (pH = 7.4): 3.456977
• Log P: 3.4588544
• 摩尔折射率: 102.568 cm^3
• 极化性: 39.873035 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3