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

• ChemBase编号: 541888
• 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)Cc2cscc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H34N4O3S/c1-28(2)15-16-30-24(32)26(27-25(30)33,12-8-20-6-4-3-5-7-20)22-9-13-29(14-10-22)23(31)18-21-11-17-34-19-21/h3-7,11,17,19,22H,8-10,12-16,18H2,1-2H3,(H,27,33)
• InChIKey: DFGGNISIUSOBAC-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-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.605531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027006757
• LogD (pH = 7.4): 1.7201694
• Log P: 2.8668003
• 摩尔折射率: 134.0085 cm^3
• 极化性: 51.740753 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: -5.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8