1-[2-methyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 791639
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C22H26N4O2/c1-16-8-9-18(14-19(16)26-11-10-23-22(26)28)21(27)25-13-12-24(2)15-20(25)17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: WQMKDBISIIDCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-methyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-{2-methyl-5-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8526054
• LogD (pH = 7.4): 2.124406
• Log P: 2.2364013
• 摩尔折射率: 109.8872 cm^3
• 极化性: 41.646217 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3