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

• ChemBase编号: 332793
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)COC)cccn1
• Canonical SMILES: COCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-16-6-3-4-8-18(16)23-10-12-24(13-11-23)20-17(7-5-9-21-20)14-22-19(25)15-26-2/h3-9H,10-15H2,1-2H3,(H,22,25)
• InChIKey: MAVLWAVBPDWAML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7974695
• LogD (pH = 7.4): 2.4571652
• Log P: 2.4802294
• 摩尔折射率: 104.6036 cm^3
• 极化性: 38.96848 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.73
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5