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

• ChemBase编号: 535789
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2sccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C25H31N3O4S/c1-25(19-12-14-27(15-13-19)22(29)10-9-21-4-3-17-33-21)23(30)28(24(31)26-25)16-11-18-5-7-20(32-2)8-6-18/h3-8,17,19H,9-16H2,1-2H3,(H,26,31)
• InChIKey: NXJXLOUOFFBROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.392391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1797311
• LogD (pH = 7.4): 3.1796882
• Log P: 3.1797318
• 摩尔折射率: 127.1393 cm^3
• 极化性: 49.071156 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7