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

• ChemBase编号: 707159
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O3/c1-27-20-11-4-16(5-12-20)3-2-14-23-22(26)18-8-13-21(24-15-18)17-6-9-19(25)10-7-17/h4-13,15,25H,2-3,14H2,1H3,(H,23,26)
• InChIKey: URUNTIUVCXRZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.529427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8576224
• LogD (pH = 7.4): 3.8562174
• Log P: 3.8594317
• 摩尔折射率: 105.0531 cm^3
• 极化性: 41.46644 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 3.56
• LOG S: -4.3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7