5-[4-(diphenylmethyl)piperazine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 565387
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C(=O)(c1c(ncnc1)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: Cc1ncncc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-18-21(16-24-17-25-18)23(28)27-14-12-26(13-15-27)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22H,12-15H2,1H3
• InChIKey: MQVCQXXNVGGNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(diphenylmethyl)piperazine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 5-[4-(diphenylmethyl)piperazine-1-carbonyl]-4-methylpyrimidine
• 别名: 5-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4918531
• LogD (pH = 7.4): 2.7323155
• Log P: 2.834931
• 摩尔折射率: 111.1311 cm^3
• 极化性: 42.337692 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4