5-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 582530
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2n(ccn2)C(C)C)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-7-18(16(24)20-17(25)21-18)14-5-9-22(10-6-14)12-15-19-8-11-23(15)13(2)3/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H2,20,21,24,25)
• InChIKey: HTJINUDWVUDRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.176627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2595653
• LogD (pH = 7.4): 1.122241
• Log P: 1.3252282
• 摩尔折射率: 95.8573 cm^3
• 极化性: 37.186325 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6