5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 327639
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c18-13-3-1-11(2-4-13)12-7-9-21(10-8-12)15(22)6-5-14-16(23)20-17(24)19-14/h1-4,7,14H,5-6,8-10H2,(H2,19,20,23,24)
• InChIKey: JIUOLUVHYDCJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7087236
• LogD (pH = 7.4): 0.70627654
• Log P: 0.708755
• 摩尔折射率: 85.644 cm^3
• 极化性: 32.328472 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.29
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4