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

• ChemBase编号: 482688
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2CC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-7-3-2-6-18(19)24-11-13-25(14-12-24)20-17(5-4-10-22-20)15-23-21(26)16-8-9-16/h2-7,10,16H,8-9,11-15H2,1H3,(H,23,26)
• InChIKey: MJECPTKDXADWTQ-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)cyclopropanecarboxamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0831246
• LogD (pH = 7.4): 2.7400331
• Log P: 2.7630546
• 摩尔折射率: 106.9714 cm^3
• 极化性: 40.143322 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: 1.88
• LOG S: -4.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5