4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 856422
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(Cc2ncncc2)CC1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccncn1
• InChI: InChI=1S/C22H24N4/c1-3-7-19(8-4-1)22(20-9-5-2-6-10-20)26-15-13-25(14-16-26)17-21-11-12-23-18-24-21/h1-12,18,22H,13-17H2
• InChIKey: PUCKOFJHYMVTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 4-{[4-(diphenylmethyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99243593
• LogD (pH = 7.4): 2.752723
• Log P: 3.428437
• 摩尔折射率: 105.6883 cm^3
• 极化性: 41.15205 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: 1.38
• LOG S: -1.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5