3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 320745
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2nc(cc2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C24H31N5O4/c1-17-8-14-28(26-17)16-21(30)27-12-10-19(11-13-27)24(2)22(31)29(23(32)25-24)15-9-18-4-6-20(33-3)7-5-18/h4-8,14,19H,9-13,15-16H2,1-3H3,(H,25,32)
• InChIKey: ABTBYXHADADKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.200205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2208606
• LogD (pH = 7.4): 1.2216679
• Log P: 1.2217472
• 摩尔折射率: 133.7663 cm^3
• 极化性: 47.15804 Å^3
• 极化表面积: 96.77 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: 1
• Log P: 1.49
• LOG S: -5.51
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6