1-{3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 347805
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H26N4O3/c1-16-15-24(18-6-8-20(29-2)9-7-18)12-13-25(16)21(27)17-4-3-5-19(14-17)26-11-10-23-22(26)28/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: FUCQQZVXUBFSTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.069306
• LogD (pH = 7.4): 2.0885134
• Log P: 2.0887637
• 摩尔折射率: 111.9437 cm^3
• 极化性: 42.025593 Å^3
• 极化表面积: 65.12 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: 0.3
• LOG S: -3.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4