5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 672535
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C24H30N4O2/c29-22-24(20-11-16-25-17-12-20,14-6-9-19-7-2-1-3-8-19)27-23(30)28(22)18-13-21-10-4-5-15-26-21/h1-5,7-8,10,15,20,25H,6,9,11-14,16-18H2,(H,27,30)
• InChIKey: LKSGEWFMHHRMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-piperidin-4-yl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.640391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37176448
• LogD (pH = 7.4): 0.34151956
• Log P: 2.7505827
• 摩尔折射率: 115.8297 cm^3
• 极化性: 45.373463 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8