N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 571701
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2CC=CCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C18H26N4O/c1-21-10-12-22(13-11-21)17-16(8-5-9-19-17)14-20-18(23)15-6-3-2-4-7-15/h2-3,5,8-9,15H,4,6-7,10-14H2,1H3,(H,20,23)
• InChIKey: FPHFWYOPNCKCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.590281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.005907162
• LogD (pH = 7.4): 1.6922295
• Log P: 2.00139
• 摩尔折射率: 94.9293 cm^3
• 极化性: 35.54165 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.4
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4