5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 429238
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-6-5-9-20(24-17)16-27-14-11-19(12-15-27)23(21(28)25-22(29)26-23)13-10-18-7-3-2-4-8-18/h2-9,19H,10-16H2,1H3,(H2,25,26,28,29)
• InChIKey: BKJYXWXSUWCWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.178471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5103428
• LogD (pH = 7.4): 2.1470287
• Log P: 2.5024464
• 摩尔折射率: 111.5188 cm^3
• 极化性: 43.528954 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: 2.14
• LOG S: -4.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6