1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 441278
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H22N4O3/c22-15-11-20(17(24)19-15)12-16(23)21-10-4-2-6-14(21)8-7-13-5-1-3-9-18-13/h1,3,5,9,14H,2,4,6-8,10-12H2,(H,19,22,24)
• InChIKey: KLJBFIPKDFHPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13145384
• LogD (pH = 7.4): -0.08729641
• Log P: -0.08407185
• 摩尔折射率: 86.8431 cm^3
• 极化性: 33.74355 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.74
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5