5-{3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 756767
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H20FN3O4/c18-11-1-3-12(4-2-11)25-13-7-9-21(10-8-13)15(22)6-5-14-16(23)20-17(24)19-14/h1-4,13-14H,5-10H2,(H2,19,20,23,24)
• InChIKey: RYHKFXUBMQJDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-fluorophenoxy)-1-piperidinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20068425
• LogD (pH = 7.4): 0.19823568
• Log P: 0.20071574
• 摩尔折射率: 86.1466 cm^3
• 极化性: 33.239452 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.69
• LOG S: -2.34
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5