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

• ChemBase编号: 745521
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CCOC)cccn1
• Canonical SMILES: COCCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-6-3-4-8-19(17)24-11-13-25(14-12-24)21-18(7-5-10-22-21)16-23-20(26)9-15-27-2/h3-8,10H,9,11-16H2,1-2H3,(H,23,26)
• InChIKey: JCUUUHFIDPVJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0344765
• LogD (pH = 7.4): 2.6941776
• Log P: 2.7172422
• 摩尔折射率: 109.303 cm^3
• 极化性: 40.809666 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6