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

• ChemBase编号: 444937
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(O)cccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)Cc1ccccc1O)c1ccccn1
• InChI: InChI=1S/C26H28N4O3S/c31-22-8-2-1-6-19(22)18-29-14-10-20(11-15-29)26(23-9-3-4-13-27-23)24(32)30(25(33)28-26)16-12-21-7-5-17-34-21/h1-9,13,17,20,31H,10-12,14-16,18H2,(H,28,33)
• InChIKey: FOHZSLONNWNJJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.250002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6058969
• LogD (pH = 7.4): 2.1780627
• Log P: 2.9047816
• 摩尔折射率: 130.967 cm^3
• 极化性: 50.61798 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 2.43
• LOG S: -5.54
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7