N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 702674
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-15(24)21-14-16-6-5-9-20-19(16)23-12-10-22(11-13-23)17-7-3-4-8-18(17)25-2/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: MSYZGPNJOMPNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.303327
• LogD (pH = 7.4): 1.9602369
• Log P: 1.9832584
• 摩尔折射率: 99.5722 cm^3
• 极化性: 37.188988 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4