N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 820078
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: [nH]1c(C(=O)NCC2CN(Cc3c(F)cccc3)CCC2)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-2-1-6-15(16)13-23-10-4-5-14(12-23)11-21-19(25)17-8-3-9-18(24)22-17/h1-3,6-9,14H,4-5,10-13H2,(H,21,25)(H,22,24)
• InChIKey: WSMZVTHWFSTZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.590561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.089385
• LogD (pH = 7.4): 0.6794368
• Log P: 1.3175939
• 摩尔折射率: 97.0688 cm^3
• 极化性: 35.936302 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5