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

• ChemBase编号: 424853
• 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)NCCCc1ncccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c22-18-6-3-5-16(13-18)14-25-15-17(9-10-20(25)26)21(27)24-12-4-8-19-7-1-2-11-23-19/h1-3,5-7,11,13,17H,4,8-10,12,14-15H2,(H,24,27)
• InChIKey: OYCHNSMXAHOHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8177636
• LogD (pH = 7.4): 1.86451
• Log P: 1.8651425
• 摩尔折射率: 100.7773 cm^3
• 极化性: 38.79055 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: -4.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7