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

• ChemBase编号: 724934
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-27-20-22-10-14(11-23-20)13-26-7-5-15(6-8-26)19-18(12-24-25-19)16-3-2-4-17(21)9-16/h2-4,9-12,15H,5-8,13H2,1H3,(H,24,25)
• InChIKey: BFKUXTVNUWIATA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36991718
• LogD (pH = 7.4): 2.1162558
• Log P: 2.719595
• 摩尔折射率: 103.4543 cm^3
• 极化性: 39.828728 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.51
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5