5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 388196
• 分子式: C23H26ClN3O5S
• 平均质量: 491.98764
• 单一同位素质量: 491.12816963
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)Cl)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C23H26ClN3O5S/c1-23(15-7-10-26(11-8-15)20(28)19-16(24)9-12-33-19)21(29)27(22(30)25-23)13-14-5-4-6-17(31-2)18(14)32-3/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3,(H,25,30)
• InChIKey: VVGLSXBVOVCXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-3-(2,3-dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.497296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9127057
• LogD (pH = 7.4): 2.912367
• Log P: 2.91271
• 摩尔折射率: 124.8459 cm^3
• 极化性: 47.86953 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.13
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4