1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 406238
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: c1(c(cn[nH]1)CC)C1CN(CC2CC=CCC2)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)CC1CCC=CC1
• InChI: InChI=1S/C17H27N3/c1-2-15-11-18-19-17(15)16-9-6-10-20(13-16)12-14-7-4-3-5-8-14/h3-4,11,14,16H,2,5-10,12-13H2,1H3,(H,18,19)
• InChIKey: VKIFRHJNCNERMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.424881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10358386
• LogD (pH = 7.4): 0.7787982
• Log P: 3.3594985
• 摩尔折射率: 86.8206 cm^3
• 极化性: 32.60607 Å^3
• 极化表面积: 31.92 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: 3.55
• LOG S: -3.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3