2-(1,4-dimethylpiperazin-2-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 662946
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CNC(=O)CC2N(CCN(C2)C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-7-4-5-9-19(16)27-21-17(8-6-10-22-21)14-23-20(26)13-18-15-24(2)11-12-25(18)3/h4-10,18H,11-15H2,1-3H3,(H,23,26)
• InChIKey: OCZGWIUZBPYBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3326435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6074949
• LogD (pH = 7.4): 1.1263433
• Log P: 2.3437524
• 摩尔折射率: 107.2625 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: 1.65
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6