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

• ChemBase编号: 501667
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(CC2CC=CCC2)CCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H27N3/c1-3-8-17(9-4-1)15-24-13-7-12-19(16-24)21-20(14-22-23-21)18-10-5-2-6-11-18/h1-3,5-6,10-11,14,17,19H,4,7-9,12-13,15-16H2,(H,22,23)
• InChIKey: AEDTYTAUJPFSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.56853515
• LogD (pH = 7.4): 1.2447706
• Log P: 4.0487337
• 摩尔折射率: 102.3146 cm^3
• 极化性: 40.03712 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: 4.39
• LOG S: -5.19
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4