4-(4-ethyl-3,3-dimethylpiperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 712744
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)N2CC(N(CC2)CC)(C)C)[nH]c(=O)[nH]c1
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H20N4O2/c1-4-16-6-5-15(8-12(16,2)3)10(17)9-7-13-11(18)14-9/h7H,4-6,8H2,1-3H3,(H2,13,14,18)
• InChIKey: QDHCLFHKFYYQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1434555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4784746
• LogD (pH = 7.4): -0.7543416
• Log P: -0.44151106
• 摩尔折射率: 69.1212 cm^3
• 极化性: 26.243431 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: 1.46
• LOG S: -2.29
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2