3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 327708
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cscc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C26H29N3O3S/c1-2-3-15-29-24(31)26(27-25(29)32,14-7-10-20-8-5-4-6-9-20)22-11-16-28(17-12-22)23(30)21-13-18-33-19-21/h4-6,8-9,13,18-19,22H,7,10-12,14-17H2,1H3,(H,27,32)
• InChIKey: JGGCVMQPSDQIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3770714
• LogD (pH = 7.4): 4.3770175
• Log P: 4.3770723
• 摩尔折射率: 129.62 cm^3
• 极化性: 48.845768 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8