5-[4-(diphenylmethyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 664733
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(15-23-16-24-21)22(28)26-13-11-25(12-14-26)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,20H,11-14H2,(H,23,24,27)
• InChIKey: HONUNZPQHPEBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(diphenylmethyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(diphenylmethyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.158179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33294907
• LogD (pH = 7.4): 1.8103799
• Log P: 1.9372802
• 摩尔折射率: 107.4946 cm^3
• 极化性: 41.303326 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4