3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 392484
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2nc(cc2C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H33N5O5/c1-16-13-17(2)30(27-16)15-21(31)28-11-9-19(10-12-28)25(3)23(32)29(24(33)26-25)14-18-7-6-8-20(34-4)22(18)35-5/h6-8,13,19H,9-12,14-15H2,1-5H3,(H,26,33)
• InChIKey: RQUWSALTSGCBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.079192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9724574
• LogD (pH = 7.4): 0.9748543
• Log P: 0.97497594
• 摩尔折射率: 140.6242 cm^3
• 极化性: 49.62072 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.66
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5