4-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 706724
• 分子式: C20H21FN4
• 平均质量: 336.4059432
• 单一同位素质量: 336.17502491
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4/c21-18-5-3-16(4-6-18)19-12-23-24-20(19)17-2-1-11-25(14-17)13-15-7-9-22-10-8-15/h3-10,12,17H,1-2,11,13-14H2,(H,23,24)
• InChIKey: QYMFQYTXYAWQFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4452715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.283511
• LogD (pH = 7.4): 1.2872785
• Log P: 2.9458747
• 摩尔折射率: 98.1251 cm^3
• 极化性: 38.202305 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -1.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4