5-[1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 753308
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H19ClN4O4/c1-2-16(14(24)19-15(25)20-16)10-3-5-21(6-4-10)13(23)9-7-11(17)12(22)18-8-9/h7-8,10H,2-6H2,1H3,(H,18,22)(H2,19,20,24,25)
• InChIKey: LSAOCIMOAWWMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.193043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23270756
• LogD (pH = 7.4): -0.23885736
• Log P: -0.23262756
• 摩尔折射率: 90.7611 cm^3
• 极化性: 34.38853 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -1.06
• LOG S: -2.28
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 3