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

• ChemBase编号: 408190
• 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)NCCCc1ccncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-5-1-3-17(13-19)14-25-15-18(6-7-20(25)26)21(27)24-10-2-4-16-8-11-23-12-9-16/h1,3,5,8-9,11-13,18H,2,4,6-7,10,14-15H2,(H,24,27)
• InChIKey: ZAOMRXRVMXOLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.879571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8745261
• LogD (pH = 7.4): 1.9894831
• Log P: 1.9912264
• 摩尔折射率: 101.2011 cm^3
• 极化性: 38.789944 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: -3.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7