6-(4-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 472324
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2ccc(cc2)F)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN2O2/c1-27-20-11-4-16(5-12-20)3-2-14-24-22(26)18-8-13-21(25-15-18)17-6-9-19(23)10-7-17/h4-13,15H,2-3,14H2,1H3,(H,24,26)
• InChIKey: HNSQNMFODGTXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.981417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3041534
• LogD (pH = 7.4): 4.3056793
• Log P: 4.305699
• 摩尔折射率: 103.2886 cm^3
• 极化性: 40.49756 Å^3
• 极化表面积: 51.22 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: 4.27
• LOG S: -5.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7