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

• ChemBase编号: 720492
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-15-4-6-16(7-5-15)19-13-20(24-23-19)21(26)25-11-8-17(9-12-25)27-18-3-2-10-22-14-18/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: RIFZQCQPCVIONW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.408205
• LogD (pH = 7.4): 2.4746082
• Log P: 2.4764593
• 摩尔折射率: 104.1274 cm^3
• 极化性: 40.53785 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4