5-(pyridin-3-yl)-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 602283
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)c1ccc[nH]1)c1cccnc1
• InChI: InChI=1S/C18H19N5O3/c24-15(14-4-2-8-20-14)23-9-5-12(6-10-23)18(13-3-1-7-19-11-13)16(25)21-17(26)22-18/h1-4,7-8,11-12,20H,5-6,9-10H2,(H2,21,22,25,26)
• InChIKey: SHJADSZGVAWZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-3-yl)-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-3-yl)-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-pyridin-3-yl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.7857685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14443497
• LogD (pH = 7.4): -0.08969032
• Log P: -0.08714467
• 摩尔折射率: 93.0589 cm^3
• 极化性: 35.320526 Å^3
• 极化表面积: 107.19 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: -1.43
• LOG S: -1.86
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3