1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 568155
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCCc1ncccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCCc1ccccn1
• InChI: InChI=1S/C22H26FN3O2/c23-20-10-2-1-7-17(20)15-26-16-18(11-12-21(26)27)22(28)25-14-6-4-9-19-8-3-5-13-24-19/h1-3,5,7-8,10,13,18H,4,6,9,11-12,14-16H2,(H,25,28)
• InChIKey: OTQCBBFSGVYDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9770979
• LogD (pH = 7.4): 2.3031943
• Log P: 2.309711
• 摩尔折射率: 105.3783 cm^3
• 极化性: 40.553856 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8