6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 779253
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16FN5O3/c18-9-4-5-10-11(7-9)20-15(19-10)13-3-1-2-6-23(13)16(25)12-8-14(24)22-17(26)21-12/h4-5,7-8,13H,1-3,6H2,(H,19,20)(H2,21,22,24,26)
• InChIKey: YCNRDJIQNWOJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.811455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5922906
• LogD (pH = 7.4): 0.683761
• Log P: 0.70166713
• 摩尔折射率: 89.844 cm^3
• 极化性: 34.726368 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.33
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2