5-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 668707
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O3/c22-14(4-3-13-15(23)19-16(24)18-13)21-8-6-20(7-9-21)11-12-2-1-5-17-10-12/h1-2,5,10,13H,3-4,6-9,11H2,(H2,18,19,23,24)
• InChIKey: VBIUTALJPDCPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(3-pyridinylmethyl)-1-piperazinyl]propyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.638256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2224407
• LogD (pH = 7.4): -1.2874882
• Log P: -1.2402772
• 摩尔折射率: 86.4518 cm^3
• 极化性: 33.43883 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.69
• LOG S: -0.18
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5