1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase编号: 585345
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-18-13-22(14-19(2)24-18)26-11-9-25(10-12-26)16-20-5-3-6-21(15-20)17-27-8-4-7-23-27/h3-8,13-15H,9-12,16-17H2,1-2H3
• InChIKey: KPMARUZDHQYXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(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): -1.3352727
• LogD (pH = 7.4): 0.6937265
• Log P: 2.8502834
• 摩尔折射率: 121.6914 cm^3
• 极化性: 41.871178 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.8
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5