4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 617472
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22FN3O2/c23-20-5-1-3-17(11-20)21-19(12-24-25-21)14-26-10-2-4-18(13-26)15-6-8-16(9-7-15)22(27)28/h1,3,5-9,11-12,18H,2,4,10,13-14H2,(H,24,25)(H,27,28)
• InChIKey: IILNZIUKCMIVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9173276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6624202
• LogD (pH = 7.4): 1.6684445
• Log P: 1.670184
• 摩尔折射率: 107.2335 cm^3
• 极化性: 41.414886 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.96
• LOG S: -5.35
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5