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

• ChemBase编号: 794642
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ncc(c(c2)O)OC)CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H21FN4O2/c1-26-18-10-21-13(9-17(18)25)11-24-7-3-2-4-16(24)19-22-14-6-5-12(20)8-15(14)23-19/h5-6,8-10,16H,2-4,7,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UVBNBBRUKWCHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.37538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3780606
• LogD (pH = 7.4): 2.6005285
• Log P: 2.6061275
• 摩尔折射率: 95.3195 cm^3
• 极化性: 37.95748 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.24
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4