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

• ChemBase编号: 530275
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: c1(c([nH]nc1)C1CCN(CC2CC=CCC2)CC1)c1ccccc1
• Canonical SMILES: C1=CCC(CC1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H27N3/c1-3-7-17(8-4-1)16-24-13-11-19(12-14-24)21-20(15-22-23-21)18-9-5-2-6-10-18/h1-3,5-6,9-10,15,17,19H,4,7-8,11-14,16H2,(H,22,23)
• InChIKey: DMFLQRINMQWPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53137994
• LogD (pH = 7.4): 1.2718233
• Log P: 4.007177
• 摩尔折射率: 102.4134 cm^3
• 极化性: 40.03734 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: 4.41
• LOG S: -5.21
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4