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

• ChemBase编号: 616063
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nccc1)Cc1ccc(CN2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-19-4-2-9-23-22(19)18-26-14-12-25(13-15-26)16-20-5-7-21(8-6-20)17-27-11-3-10-24-27/h2-11H,12-18H2,1H3
• InChIKey: OGQHUGUFDYXLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6333638
• LogD (pH = 7.4): 2.4095826
• Log P: 3.0157893
• 摩尔折射率: 121.1415 cm^3
• 极化性: 42.347904 Å^3
• 极化表面积: 37.19 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: 0.98
• LOG S: -0.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6