4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(2-methylphenyl)methyl]piperidine

• ChemBase编号: 686673
• 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(Cc2c(C)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-17-6-3-4-7-20(17)16-26-12-10-18(11-13-26)23-22(15-24-25-23)19-8-5-9-21(14-19)27-2/h3-9,14-15,18H,10-13,16H2,1-2H3,(H,24,25)
• InChIKey: SAJCQMROHJSGKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95652115
• LogD (pH = 7.4): 2.2616472
• Log P: 4.3350387
• 摩尔折射率: 111.6688 cm^3
• 极化性: 43.80557 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: 4.51
• LOG S: -4.99
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4