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

• ChemBase编号: 498370
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOc1cnccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCOc1cccnc1
• InChI: InChI=1S/C21H24FN3O3/c22-19-7-2-1-5-16(19)14-25-15-17(8-9-20(25)26)21(27)24-11-4-12-28-18-6-3-10-23-13-18/h1-3,5-7,10,13,17H,4,8-9,11-12,14-15H2,(H,24,27)
• InChIKey: SVDAYAHOUMTGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1676748
• LogD (pH = 7.4): 1.2365605
• Log P: 1.2375329
• 摩尔折射率: 102.6501 cm^3
• 极化性: 39.49462 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8