5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 542755
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C23H28N4O2/c28-21-23(20-10-15-25-16-11-20,12-4-7-18-5-2-1-3-6-18)26-22(29)27(21)17-19-8-13-24-14-9-19/h1-3,5-6,8-9,13-14,20,25H,4,7,10-12,15-17H2,(H,26,29)
• InChIKey: RCEAZYIRWBQRRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.564254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7557549
• LogD (pH = 7.4): 0.022019448
• Log P: 2.4147773
• 摩尔折射率: 111.6525 cm^3
• 极化性: 43.52855 Å^3

Provided by Chembridge

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.12