1-[4-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 750849
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCN(Cc4cc(ccc4)C)CC3)cc2)CCN1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H28N4O2/c1-18-3-2-4-20(15-18)17-25-11-13-26(14-12-25)22(28)16-19-5-7-21(8-6-19)27-10-9-24-23(27)29/h2-8,15H,9-14,16-17H2,1H3,(H,24,29)
• InChIKey: KTWLOVZLIXKGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47237745
• LogD (pH = 7.4): 1.9513091
• Log P: 2.1567998
• 摩尔折射率: 114.2684 cm^3
• 极化性: 43.70469 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.43
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5