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

• ChemBase编号: 416895
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O3/c19-11-1-2-12-14(9-11)21-16(20-12)10-5-7-24(8-6-10)15(25)4-3-13-17(26)23-18(27)22-13/h1-2,9-10,13H,3-8H2,(H,20,21)(H2,22,23,26,27)
• InChIKey: YHQHVYWKGRMAMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634142
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.016056893
• LogD (pH = 7.4): 0.22153543
• Log P: 0.22752962
• 摩尔折射率: 93.3098 cm^3
• 极化性: 36.804684 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4