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

• ChemBase编号: 314187
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(cc2)C)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C25H33N3O3S/c1-4-25(20-12-14-27(15-13-20)17-22-10-5-18(2)32-22)23(29)28(24(30)26-25)16-11-19-6-8-21(31-3)9-7-19/h5-10,20H,4,11-17H2,1-3H3,(H,26,30)
• InChIKey: HAIXKRUHRSRKSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.403691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4246426
• LogD (pH = 7.4): 3.0656252
• Log P: 4.5667853
• 摩尔折射率: 127.5841 cm^3
• 极化性: 49.281506 Å^3
• 极化表面积: 61.88 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: 4.36
• LOG S: -5.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6