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

• ChemBase编号: 344304
• 分子式: C25H32ClN3O3S
• 平均质量: 490.05788
• 单一同位素质量: 489.18529058
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)O)Cl)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C25H32ClN3O3S/c1-17(2)15-25(23(31)29(24(32)27-25)12-9-20-4-3-13-33-20)19-7-10-28(11-8-19)16-18-5-6-22(30)21(26)14-18/h3-6,13-14,17,19,30H,7-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: ZRSMBNSKENKDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.158816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9131193
• LogD (pH = 7.4): 4.508199
• Log P: 4.591736
• 摩尔折射率: 132.1103 cm^3
• 极化性: 51.19492 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: 4.88
• LOG S: -6.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7