1-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 440929
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H24N4O2/c1-23-12-13-25(19(15-23)16-6-3-2-4-7-16)20(26)17-8-5-9-18(14-17)24-11-10-22-21(24)27/h2-9,14,19H,10-13,15H2,1H3,(H,22,27)
• InChIKey: KWLIXICCLWGIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-{3-[(4-methyl-2-phenylpiperazin-1-yl)carbonyl]phenyl}imidazolidin-2-one

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): 0.3553453
• LogD (pH = 7.4): 1.6147892
• Log P: 1.72298
• 摩尔折射率: 104.846 cm^3
• 极化性: 39.88137 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: 0.42
• LOG S: -2.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3