1-(2-methyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 706329
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(Cc3ncccc3C)CC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-4-3-7-23-19(16)15-25-10-12-26(13-11-25)21(28)18-6-5-17(2)20(14-18)27-9-8-24-22(27)29/h3-7,14H,8-13,15H2,1-2H3,(H,24,29)
• InChIKey: JLTWJPVAMWZPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0840739
• LogD (pH = 7.4): 1.5432723
• Log P: 1.5538552
• 摩尔折射率: 112.5791 cm^3
• 极化性: 42.517963 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.81
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4