5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine

• ChemBase编号: 729397
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H26N4/c1-19-6-5-7-20(14-19)17-26-10-12-27(13-11-26)18-21-15-24-23(25-16-21)22-8-3-2-4-9-22/h2-9,14-16H,10-13,17-18H2,1H3
• InChIKey: GCKJAAMJERACAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine
• IUPAC传统名: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-phenylpyrimidine
• 别名: 5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8465335
• LogD (pH = 7.4): 3.6289456
• Log P: 4.383033
• 摩尔折射率: 122.38 cm^3
• 极化性: 43.632835 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5