5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 494682
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C(=O)c2ccccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)C(=O)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C26H24N4O4S/c31-22(19-5-2-1-3-6-19)23(32)29-12-8-20(9-13-29)26(21-7-4-11-27-15-21)24(33)30(25(34)28-26)16-18-10-14-35-17-18/h1-7,10-11,14-15,17,20H,8-9,12-13,16H2,(H,28,34)
• InChIKey: NEVSBPYRJVKQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.4650135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4439535
• LogD (pH = 7.4): 2.5000675
• Log P: 2.50122
• 摩尔折射率: 129.9792 cm^3
• 极化性: 49.778576 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.76
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6