5-benzyl-5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 368536
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C(N2CCOCC2)c2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c32-23(22(20-7-4-10-27-18-20)30-13-15-35-16-14-30)31-11-8-21(9-12-31)26(24(33)28-25(34)29-26)17-19-5-2-1-3-6-19/h1-7,10,18,21-22H,8-9,11-17H2,(H2,28,29,33,34)
• InChIKey: QIIWIALWUSKTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[4-morpholinyl(3-pyridinyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.63
• LOG S: -2.29
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.77272755
• LogD (pH = 7.4): 0.9532796
• Log P: 0.9568843
• 摩尔折射率: 129.3685 cm^3
• 极化性: 50.323326 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.162152
• 质子受体: 6
• 质子供体: 2