2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide

• ChemBase编号: 347779
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NCCCN2CCN(CC2)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-20(19(9-11-22-17)18-7-4-3-5-8-18)21(26)23-10-6-12-25-15-13-24(2)14-16-25/h3-5,7-9,11H,6,10,12-16H2,1-2H3,(H,23,26)
• InChIKey: PDPRCQBIJINHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide
• 别名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.764067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4295182
• LogD (pH = 7.4): 0.4276178
• Log P: 1.5342091
• 摩尔折射率: 106.5385 cm^3
• 极化性: 42.080738 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6