N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(propan-2-yloxy)benzamide

• ChemBase编号: 389540
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2ccc(OC(C)C)cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)27-19-8-6-17(7-9-19)21(26)23-15-18-5-4-10-22-20(18)25-13-11-24(3)12-14-25/h4-10,16H,11-15H2,1-3H3,(H,23,26)
• InChIKey: PQYHESKYAVRBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9852295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72423923
• LogD (pH = 7.4): 2.410543
• Log P: 2.7196956
• 摩尔折射率: 108.9116 cm^3
• 极化性: 41.03735 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5