5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 422722
• 分子式: C24H27ClFN3O3S
• 平均质量: 492.0058832
• 单一同位素质量: 491.14456864
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccc(c2)Cl)F)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C24H27ClFN3O3S/c1-2-10-24(22(31)29(23(32)27-24)13-9-18-4-3-14-33-18)16-7-11-28(12-8-16)21(30)19-15-17(25)5-6-20(19)26/h3-6,14-16H,2,7-13H2,1H3,(H,27,32)
• InChIKey: QCAZTXIVCANINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.483421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6265025
• LogD (pH = 7.4): 4.6261525
• Log P: 4.626507
• 摩尔折射率: 126.1263 cm^3
• 极化性: 47.956722 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.57
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5