N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 371342
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CNC(=O)CCN2CCN(CC2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-6-3-4-8-19(17)27-21-18(7-5-10-22-21)16-23-20(26)9-11-25-14-12-24(2)13-15-25/h3-8,10H,9,11-16H2,1-2H3,(H,23,26)
• InChIKey: NMXCJYLVSRBVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-3-(4-methyl-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.33793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6790159
• LogD (pH = 7.4): 1.0512521
• Log P: 2.2839854
• 摩尔折射率: 107.5923 cm^3
• 极化性: 41.631645 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7