1-(but-2-ynoyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 822355
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN2O2/c1-2-5-21(26)25-13-4-7-18(15-25)22(27)24-20-11-9-16(10-12-20)17-6-3-8-19(23)14-17/h3,6,8-12,14,18H,4,7,13,15H2,1H3,(H,24,27)
• InChIKey: ZHNWBJIMEHHVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-2-ynoyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(but-2-ynoyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-butynoyl)-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1120567
• LogD (pH = 7.4): 4.1120567
• Log P: 4.1120567
• 摩尔折射率: 104.7582 cm^3
• 极化性: 39.91299 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4