2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 652612
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)NC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)25-21(28)17-8-10-24-20(12-17)26-11-5-9-22(14-26,15-27)13-18-6-3-4-7-19(18)23/h3-4,6-8,10,12,16,27H,5,9,11,13-15H2,1-2H3,(H,25,28)
• InChIKey: OKWQXJCXOXGYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-N-isopropylpyridine-4-carboxamide
• 别名: 2-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.33029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.279418
• LogD (pH = 7.4): 3.338604
• Log P: 3.3394175
• 摩尔折射率: 109.4845 cm^3
• 极化性: 40.892513 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.7
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6