5-propyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 484995
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCCn2ncnc2)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H26N6O3/c1-2-7-17(15(25)20-16(26)21-17)13-5-9-22(10-6-13)14(24)4-3-8-23-12-18-11-19-23/h11-13H,2-10H2,1H3,(H2,20,21,25,26)
• InChIKey: OGLWLVLWOOBLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-propyl-5-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-propyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.183312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.182771
• LogD (pH = 7.4): -0.18322644
• Log P: -0.18251683
• 摩尔折射率: 106.2008 cm^3
• 极化性: 36.146862 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7