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

• ChemBase编号: 425074
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H21FN4O2/c22-15-6-5-7-17(12-15)28-14-16-13-19(25-24-16)21(27)26-11-4-2-9-20(26)18-8-1-3-10-23-18/h1,3,5-8,10,12-13,20H,2,4,9,11,14H2,(H,24,25)
• InChIKey: AEWQVTYAGPWARG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2270975
• LogD (pH = 7.4): 3.2402897
• Log P: 3.2413726
• 摩尔折射率: 103.2357 cm^3
• 极化性: 38.942856 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: 3.19
• LOG S: -5.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5