5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 481351
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2CCCC2)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)C1CCCC1)c1cccnc1
• InChI: InChI=1S/C24H28N4O3S/c29-21(18-4-1-2-5-18)27-11-7-19(8-12-27)24(20-6-3-10-25-14-20)22(30)28(23(31)26-24)15-17-9-13-32-16-17/h3,6,9-10,13-14,16,18-19H,1-2,4-5,7-8,11-12,15H2,(H,26,31)
• InChIKey: UBXOZFNEPARRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopentylcarbonyl)-4-piperidinyl]-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.79104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.399056
• LogD (pH = 7.4): 2.455363
• Log P: 2.4563203
• 摩尔折射率: 120.9684 cm^3
• 极化性: 46.76847 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5