{2-[(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 631773
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(nccc1)Cc1c(CN2CCN(Cc3c(CO)cccc3)CC2)cccc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H28N4O/c28-19-23-9-4-3-7-21(23)17-26-14-12-25(13-15-26)16-20-6-1-2-8-22(20)18-27-11-5-10-24-27/h1-11,28H,12-19H2
• InChIKey: KOKZCRLRENERKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: [2-({4-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23899367
• LogD (pH = 7.4): 2.0137482
• Log P: 2.8712187
• 摩尔折射率: 125.5953 cm^3
• 极化性: 43.933475 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.43
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7