4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 638418
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)C(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C22H26FN5/c1-15(2)22-24-9-6-19(26-22)14-28-10-7-16(8-11-28)21-20(13-25-27-21)17-4-3-5-18(23)12-17/h3-6,9,12-13,15-16H,7-8,10-11,14H2,1-2H3,(H,25,27)
• InChIKey: LUDCSWNUCLPVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0717125
• LogD (pH = 7.4): 3.6856158
• Log P: 4.005559
• 摩尔折射率: 110.3487 cm^3
• 极化性: 42.755913 Å^3
• 极化表面积: 57.7 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: 2.53
• LOG S: -3.12
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5