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

• ChemBase编号: 492283
• 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(Cc2ccc(cc2)O)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C25H33N3O3S/c1-18(2)16-25(23(30)28(24(31)26-25)14-11-22-4-3-15-32-22)20-9-12-27(13-10-20)17-19-5-7-21(29)8-6-19/h3-8,15,18,20,29H,9-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: WUHCUTDSQJZJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6856372
• LogD (pH = 7.4): 3.4428258
• Log P: 4.2807856
• 摩尔折射率: 127.3055 cm^3
• 极化性: 49.28839 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 4.2
• LOG S: -5.41
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7