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

• ChemBase编号: 498548
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1cnccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCOc1cccnc1
• InChI: InChI=1S/C20H22FN3O3/c21-18-6-2-1-4-15(18)13-24-14-16(7-8-19(24)25)20(26)23-10-11-27-17-5-3-9-22-12-17/h1-6,9,12,16H,7-8,10-11,13-14H2,(H,23,26)
• InChIKey: MISILDQOZVDOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1082906
• LogD (pH = 7.4): 1.1766095
• Log P: 1.1775731
• 摩尔折射率: 97.7847 cm^3
• 极化性: 37.661182 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.15
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7