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

• ChemBase编号: 854416
• 分子式: C25H36FN5
• 平均质量: 425.5852432
• 单一同位素质量: 425.2954744
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C25H36FN5/c26-23-10-4-5-11-24(23)31-15-13-30(14-16-31)22-9-6-12-29(19-22)18-21-17-27-28-25(21)20-7-2-1-3-8-20/h4-5,10-11,17,20,22H,1-3,6-9,12-16,18-19H2,(H,27,28)
• InChIKey: INALVJRNJFEHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7876922
• LogD (pH = 7.4): 3.5539825
• Log P: 4.82885
• 摩尔折射率: 126.0771 cm^3
• 极化性: 47.76962 Å^3
• 极化表面积: 38.4 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.76
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5