4-(4-methyl-3-phenylpiperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 494130
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-18-7-8-19(14(20)12-9-16-15(21)17-12)10-13(18)11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3,(H2,16,17,21)
• InChIKey: CYAWVEIFNJSWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,3-dihydroimidazol-2-one
• 别名: 4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.126674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0286996
• LogD (pH = 7.4): 0.36282107
• Log P: 0.5315206
• 摩尔折射率: 79.5984 cm^3
• 极化性: 30.288643 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.62
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2