5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 819348
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(nc(nc2)C)O)CCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H18FN5O2/c1-10-20-9-12(17(25)21-10)18(26)24-7-3-2-4-15(24)16-22-13-6-5-11(19)8-14(13)23-16/h5-6,8-9,15H,2-4,7H2,1H3,(H,22,23)(H,20,21,25)
• InChIKey: IHRNEBFSSIULSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• 别名: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.820111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0265722
• LogD (pH = 7.4): 3.1344492
• Log P: 3.1361997
• 摩尔折射率: 93.4667 cm^3
• 极化性: 35.82875 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2