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

• ChemBase编号: 445697
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cccc(c1)CO
• InChI: InChI=1S/C23H24N2O3/c1-28-21-10-7-17(8-11-21)5-3-13-24-23(27)20-9-12-22(25-15-20)19-6-2-4-18(14-19)16-26/h2,4,6-12,14-15,26H,3,5,13,16H2,1H3,(H,24,27)
• InChIKey: XMGPOHJNYCILGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.394342
• LogD (pH = 7.4): 3.3956308
• Log P: 3.3956473
• 摩尔折射率: 109.8881 cm^3
• 极化性: 43.32347 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8