5-benzyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 843716
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H27N5O3/c32-23-26(30-24(33)29-23,17-19-5-2-1-3-6-19)21-11-15-31(16-12-21)18-20-7-9-22(10-8-20)34-25-27-13-4-14-28-25/h1-10,13-14,21H,11-12,15-18H2,(H2,29,30,32,33)
• InChIKey: IXXMWOKNZAMTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.188165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5594605
• LogD (pH = 7.4): 2.326705
• Log P: 3.1990027
• 摩尔折射率: 127.8565 cm^3
• 极化性: 49.367462 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.0
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7