4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 730002
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(c(cc2)O)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H22FN3O2/c1-26-19-10-13(5-8-18(19)25)12-24-9-3-2-4-17(24)20-22-15-7-6-14(21)11-16(15)23-20/h5-8,10-11,17,25H,2-4,9,12H2,1H3,(H,22,23)
• InChIKey: WZECVAAZXROION-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.917045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5088034
• LogD (pH = 7.4): 3.659823
• Log P: 3.7423282
• 摩尔折射率: 97.9986 cm^3
• 极化性: 38.85046 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 2.87
• LOG S: -3.23
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4