1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 544205
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CC)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O/c1-2-24-27-14-18(15-28-24)16-30-12-4-6-21(17-30)25(31)29-23-7-3-5-20(13-23)19-8-10-22(26)11-9-19/h3,5,7-11,13-15,21H,2,4,6,12,16-17H2,1H3,(H,29,31)
• InChIKey: ONHWENFQPLIXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.222536
• LogD (pH = 7.4): 3.9872355
• Log P: 4.633696
• 摩尔折射率: 122.3741 cm^3
• 极化性: 47.220203 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5