methyl 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carboxylate

• ChemBase编号: 854385
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2ncc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H19FN4O3/c1-28-20(27)12-5-7-15(22-11-12)19(26)25-9-3-2-4-17(25)18-23-14-8-6-13(21)10-16(14)24-18/h5-8,10-11,17H,2-4,9H2,1H3,(H,23,24)
• InChIKey: JWIYGXZMMVAFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
• 别名: methyl 6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}nicotinate

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6226494
• LogD (pH = 7.4): 2.7302058
• Log P: 2.731815
• 摩尔折射率: 99.38 cm^3
• 极化性: 38.76605 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 2.56
• LOG S: -5.42
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3