1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 435737
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-19-21(18-27(24-19)22-9-4-3-5-10-22)17-26-14-12-25(13-15-26)16-20-8-6-7-11-23(20)28-2/h3-11,18H,12-17H2,1-2H3
• InChIKey: BMUVWDQNYHBEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(2-methoxybenzyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3555907
• LogD (pH = 7.4): 3.0637167
• Log P: 3.5457528
• 摩尔折射率: 114.6798 cm^3
• 极化性: 44.69511 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.27
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6