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

• ChemBase编号: 495118
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H26N4O2/c1-17-4-2-5-18(14-17)16-24-10-12-25(13-11-24)21(27)19-6-3-7-20(15-19)26-9-8-23-22(26)28/h2-7,14-15H,8-13,16H2,1H3,(H,23,28)
• InChIKey: PCGVPVFCFJKVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6885793
• LogD (pH = 7.4): 2.0373151
• Log P: 2.1766343
• 摩尔折射率: 110.217 cm^3
• 极化性: 41.646236 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4