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

• ChemBase编号: 583825
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18FN5O3/c18-10-4-5-11-12(7-10)21-16(20-11)13-3-1-2-6-22(13)15(25)9-23-14(24)8-19-17(23)26/h4-5,7,13H,1-3,6,8-9H2,(H,19,26)(H,20,21)
• InChIKey: HCNYMWJNQMZRCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.35135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07154743
• LogD (pH = 7.4): 0.17914891
• Log P: 0.18077053
• 摩尔折射率: 88.5968 cm^3
• 极化性: 34.97529 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3