3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 364846
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2sccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C26H34N4O3S/c1-28(2)16-17-30-24(32)26(27-25(30)33,13-10-20-7-4-3-5-8-20)21-11-14-29(15-12-21)23(31)19-22-9-6-18-34-22/h3-9,18,21H,10-17,19H2,1-2H3,(H,27,33)
• InChIKey: ZCZRTOYRMCZWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(2-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.562785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10543282
• LogD (pH = 7.4): 1.852605
• Log P: 2.9992397
• 摩尔折射率: 133.7926 cm^3
• 极化性: 51.742878 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.1
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8