4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 780845
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c1-20-16-12-13(6-9-21-16)17(23)22-10-7-18(24,8-11-22)14-2-4-15(19)5-3-14/h2-6,9,12,24H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: PJQGZFOYZFFWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[2-(methylamino)isonicotinoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1406124
• LogD (pH = 7.4): 1.2285506
• Log P: 1.2298049
• 摩尔折射率: 91.7231 cm^3
• 极化性: 33.618633 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3