1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 756594
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H19N5O3/c25-17-13-24(19(27)21-17)16-3-1-14(2-4-16)18(26)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h1-8H,9-13H2,(H,21,25,27)
• InChIKey: APGXDFQKACQGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.2200775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.733074
• LogD (pH = 7.4): -0.59384334
• Log P: -0.1698968
• 摩尔折射率: 98.9839 cm^3
• 极化性: 36.87658 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.35
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3