N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 558428
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(c1c(nccc1)O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H20FN3O2/c19-16-8-2-1-5-13(16)11-22-10-4-6-14(12-22)21-18(24)15-7-3-9-20-17(15)23/h1-3,5,7-9,14H,4,6,10-12H2,(H,20,23)(H,21,24)
• InChIKey: ILOMPPZGZSBLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-hydroxypyridine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.032639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6533986
• LogD (pH = 7.4): 2.9873118
• Log P: 3.1221662
• 摩尔折射率: 90.2299 cm^3
• 极化性: 33.98784 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4