5-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 367207
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(c(cc2)OC)OC)CC1)C)Cc1cscc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C24H29N3O5S/c1-24(22(29)27(23(30)25-24)14-17-8-11-33-15-17)18-6-9-26(10-7-18)21(28)13-16-4-5-19(31-2)20(12-16)32-3/h4-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-3H3,(H,25,30)
• InChIKey: LZHNYQURWYZBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3,4-dimethoxyphenyl)acetyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.280846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1563907
• LogD (pH = 7.4): 2.1563349
• Log P: 2.1563914
• 摩尔折射率: 124.3084 cm^3
• 极化性: 47.938934 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5