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

• ChemBase编号: 574753
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(cc(cc2)C)O)CCCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H20FN3O2/c1-12-5-7-14(18(25)10-12)20(26)24-9-3-2-4-17(24)19-22-15-8-6-13(21)11-16(15)23-19/h5-8,10-11,17,25H,2-4,9H2,1H3,(H,22,23)
• InChIKey: FFJLVPRSGHGNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.269656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.310113
• LogD (pH = 7.4): 4.363829
• Log P: 4.4200163
• 摩尔折射率: 96.9057 cm^3
• 极化性: 37.569492 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2