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

• ChemBase编号: 856697
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CNC(=O)C(N2CCN(CC2)C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)C(C(=O)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-7-4-5-9-19(16)27-21-18(8-6-10-22-21)15-23-20(26)17(2)25-13-11-24(3)12-14-25/h4-10,17H,11-15H2,1-3H3,(H,23,26)
• InChIKey: PSNGWIAUYWPTDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4952978
• LogD (pH = 7.4): 2.1814535
• Log P: 2.6157367
• 摩尔折射率: 107.3868 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6