1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 616614
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: C1(=O)N(c2ccc(CN3CC(N(Cc4nc(ccc4)C)CC3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H31N5O2/c1-18-3-2-4-20(25-18)16-27-13-12-26(17-22(27)9-14-29)15-19-5-7-21(8-6-19)28-11-10-24-23(28)30/h2-8,22,29H,9-17H2,1H3,(H,24,30)
• InChIKey: BUYFDNDXOVZQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-[4-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.420719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5984291
• LogD (pH = 7.4): 0.17969826
• Log P: 0.73141176
• 摩尔折射率: 117.587 cm^3
• 极化性: 45.58499 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.64
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7