3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 359577
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cscc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-27(2)15-16-29-23(31)25(26-24(29)32,12-8-19-6-4-3-5-7-19)21-9-13-28(14-10-21)22(30)20-11-17-33-18-20/h3-7,11,17-18,21H,8-10,12-16H2,1-2H3,(H,26,32)
• InChIKey: NEFJRCLKJOSUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.443486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.007171549
• LogD (pH = 7.4): 1.7399864
• Log P: 2.8866348
• 摩尔折射率: 129.9571 cm^3
• 极化性: 49.70317 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.49
• LOG S: -5.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7