{2-[(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 773549
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(nccc1)Cc1cc(CN2CCN(Cc3c(CO)cccc3)CC2)ccc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H28N4O/c28-19-23-8-2-1-7-22(23)18-26-13-11-25(12-14-26)16-20-5-3-6-21(15-20)17-27-10-4-9-24-27/h1-10,15,28H,11-14,16-19H2
• InChIKey: PPKOMGLOOLGMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: [2-({4-[3-(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): 0.2704346
• LogD (pH = 7.4): 2.044686
• Log P: 2.8712187
• 摩尔折射率: 125.5953 cm^3
• 极化性: 43.933243 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: 2.97
• LOG S: -3.47
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7