4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 420660
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C16H22N4O2/c1-12-3-2-4-13(9-12)11-19-5-7-20(8-6-19)15(21)14-10-17-16(22)18-14/h2-4,9,14H,5-8,10-11H2,1H3,(H2,17,18,22)
• InChIKey: OAXAYNVAMYNBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• 别名: 4-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.388228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2326348
• LogD (pH = 7.4): 0.16615866
• Log P: 0.32735652
• 摩尔折射率: 84.1164 cm^3
• 极化性: 32.295303 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.9
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3