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

• ChemBase编号: 461342
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C)cccn1
• Canonical SMILES: CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-15-6-3-4-8-18(15)22-10-12-23(13-11-22)19-17(7-5-9-20-19)14-21-16(2)24/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: HLYDBPALWZVOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9715846
• LogD (pH = 7.4): 2.6312864
• Log P: 2.654351
• 摩尔折射率: 98.1502 cm^3
• 极化性: 36.43536 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.91
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4