5-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 591949
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1CCCC1)c1cccnc1
• InChI: InChI=1S/C25H30N4O3S/c30-22(18-5-1-2-6-18)28-13-9-19(10-14-28)25(20-7-3-12-26-17-20)23(31)29(24(32)27-25)15-11-21-8-4-16-33-21/h3-4,7-8,12,16-19H,1-2,5-6,9-11,13-15H2,(H,27,32)
• InChIKey: BDLDPAVSQXSIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.855095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8201566
• LogD (pH = 7.4): 2.8764877
• Log P: 2.877421
• 摩尔折射率: 125.6179 cm^3
• 极化性: 48.606754 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.9
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6