N-(6-fluoropyridin-3-yl)-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 786838
• 分子式: C12H16FN3O2
• 平均质量: 253.2727432
• 单一同位素质量: 253.12265499
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cnc(F)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C12H16FN3O2/c13-11-5-4-9(7-14-11)15-12(18)16-6-2-1-3-10(16)8-17/h4-5,7,10,17H,1-3,6,8H2,(H,15,18)
• InChIKey: KTQBQGMJUKBZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-2-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-2-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.218658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86375403
• LogD (pH = 7.4): 0.8637479
• Log P: 0.86375415
• 摩尔折射率: 66.5698 cm^3
• 极化性: 24.302275 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.46
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2