N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 547919
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(NC1CCN(Cc2c(F)cccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O/c1-21-18-12-14(6-9-22-18)19(25)23-16-7-10-24(11-8-16)13-15-4-2-3-5-17(15)20/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,21,22)(H,23,25)
• InChIKey: JKXOPNSSEZYQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)piperidin-4-yl]-2-(methylamino)isonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.436023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4404647
• LogD (pH = 7.4): 1.3416551
• Log P: 1.7911066
• 摩尔折射率: 98.6636 cm^3
• 极化性: 36.34193 Å^3
• 极化表面积: 57.26 Å^2