5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 317620
• 分子式: C23H25ClFN3O4
• 平均质量: 461.9137032
• 单一同位素质量: 461.1517622
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccc(c2)Cl)F)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C23H25ClFN3O4/c1-2-9-23(21(30)28(22(31)26-23)14-17-4-3-12-32-17)15-7-10-27(11-8-15)20(29)18-13-16(24)5-6-19(18)25/h3-6,12-13,15H,2,7-11,14H2,1H3,(H,26,31)
• InChIKey: DCAQRSJJIBNDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-3-(2-furylmethyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.156344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4852014
• LogD (pH = 7.4): 3.4844592
• Log P: 3.485211
• 摩尔折射率: 116.7619 cm^3
• 极化性: 44.354794 Å^3
• 极化表面积: 82.86 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: 3.41
• LOG S: -6.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4