4-[4-(diphenylmethyl)piperazine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 760587
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(18-15-22-21(27)23-18)25-13-11-24(12-14-25)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H2,22,23,27)
• InChIKey: ORMBRDFKDFDSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(diphenylmethyl)piperazine-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 4-[4-(diphenylmethyl)piperazine-1-carbonyl]imidazolidin-2-one
• 别名: 4-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.267435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.018357627
• LogD (pH = 7.4): 1.4304824
• Log P: 1.5981753
• 摩尔折射率: 103.358 cm^3
• 极化性: 40.11065 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4