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

• ChemBase编号: 603907
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-28(26(34)33(27(35)30-28)17-12-20-8-10-24(36-2)11-9-20)23-13-15-32(16-14-23)19-22-18-29-31-25(22)21-6-4-3-5-7-21/h3-11,18,23H,12-17,19H2,1-2H3,(H,29,31)(H,30,35)
• InChIKey: BLAJMSZOTKJBQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.423458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7817865
• LogD (pH = 7.4): 2.480296
• Log P: 3.8227806
• 摩尔折射率: 139.5655 cm^3
• 极化性: 54.779987 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.48
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7