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

• ChemBase编号: 833223
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-8-13(9-21-18(15)25)17(24)22-14-5-3-7-23(11-14)10-12-4-1-2-6-16(12)20/h1-2,4,6,8-9,14H,3,5,7,10-11H2,(H,21,25)(H,22,24)
• InChIKey: AFZJJUZXZQRCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.248417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08654912
• LogD (pH = 7.4): 1.6235344
• Log P: 1.7814232
• 摩尔折射率: 95.614 cm^3
• 极化性: 35.98334 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4