4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(3-methylphenyl)methyl]piperidine

• ChemBase编号: 634333
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(ccc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H27N3O/c1-17-5-3-6-18(13-17)16-26-11-9-19(10-12-26)23-22(15-24-25-23)20-7-4-8-21(14-20)27-2/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,24,25)
• InChIKey: MCQHEUJBXLBVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.375604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0021845
• LogD (pH = 7.4): 2.4163105
• Log P: 4.3350387
• 摩尔折射率: 111.6688 cm^3
• 极化性: 43.805336 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.29
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4