1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 555413
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H29FN4/c22-20-8-4-5-17(13-20)15-25-9-11-26(12-10-25)16-19-14-23-24-21(19)18-6-2-1-3-7-18/h4-5,8,13-14,18H,1-3,6-7,9-12,15-16H2,(H,23,24)
• InChIKey: BTGFTCVFBXHBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0775604
• LogD (pH = 7.4): 3.7569993
• Log P: 4.177994
• 摩尔折射率: 104.9609 cm^3
• 极化性: 39.986824 Å^3
• 极化表面积: 35.16 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: 3.12
• LOG S: -3.46
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5