5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 819201
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H18ClN5O3/c16-10-1-3-12(17-9-10)20-5-7-21(8-6-20)13(22)4-2-11-14(23)19-15(24)18-11/h1,3,9,11H,2,4-8H2,(H2,18,19,23,24)
• InChIKey: OCKKOXSSHVYVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.636174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.092628986
• LogD (pH = 7.4): 0.12196514
• Log P: 0.124872155
• 摩尔折射率: 87.456 cm^3
• 极化性: 33.18419 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4