N-[3-(4-methoxyphenyl)propyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 850387
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-14-25(15-13-24)20-10-7-18(16-23-20)21(26)22-11-3-4-17-5-8-19(27-2)9-6-17/h5-10,16H,3-4,11-15H2,1-2H3,(H,22,26)
• InChIKey: XYDVKQVFRARJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7655365
• LogD (pH = 7.4): 2.3710868
• Log P: 2.6795425
• 摩尔折射率: 109.1002 cm^3
• 极化性: 41.042034 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.27
• LOG S: -4.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6