5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 324787
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H29N5O2/c32-24-26(30-25(33)29-24,13-5-8-19-6-2-1-3-7-19)21-11-16-31(17-12-21)18-20-9-4-10-22-23(20)28-15-14-27-22/h1-4,6-7,9-10,14-15,21H,5,8,11-13,16-18H2,(H2,29,30,32,33)
• InChIKey: YFGYGYXWPVTANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.197525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25380617
• LogD (pH = 7.4): 1.9590727
• Log P: 3.0741227
• 摩尔折射率: 125.5998 cm^3
• 极化性: 50.16398 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.63
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7