3-[({1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 855424
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H21FN4O2/c22-18-8-2-1-7-17(18)19-11-20(25-24-19)21(27)26-10-4-6-16(13-26)28-14-15-5-3-9-23-12-15/h1-3,5,7-9,11-12,16H,4,6,10,13-14H2,(H,24,25)
• InChIKey: WFQPCXMHZYZTBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5363147
• LogD (pH = 7.4): 2.5862863
• Log P: 2.5965908
• 摩尔折射率: 104.1857 cm^3
• 极化性: 40.289906 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5