5-(2-phenylethyl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 411885
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H28N4O2/c31-24-26(29-25(32)28-24,13-10-19-5-2-1-3-6-19)22-11-15-30(16-12-22)18-20-8-9-23-21(17-20)7-4-14-27-23/h1-9,14,17,22H,10-13,15-16,18H2,(H2,28,29,31,32)
• InChIKey: UOEBSVARIUYPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-phenylethyl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-phenylethyl)-5-[1-(6-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.203917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5932603
• LogD (pH = 7.4): 2.2959585
• Log P: 3.4433095
• 摩尔折射率: 123.5277 cm^3
• 极化性: 49.298035 Å^3
• 极化表面积: 74.33 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: 3.02
• LOG S: -4.92
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6