1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 751011
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1cnccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCc1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-8-2-1-7-17(19)14-25-15-18(9-10-20(25)26)21(27)24-12-4-6-16-5-3-11-23-13-16/h1-3,5,7-8,11,13,18H,4,6,9-10,12,14-15H2,(H,24,27)
• InChIKey: SGEHBDPACCUSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8808155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8987706
• LogD (pH = 7.4): 1.9898953
• Log P: 1.9912264
• 摩尔折射率: 101.2011 cm^3
• 极化性: 38.78996 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7