3-(benzyloxy)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 621324
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-9-11-19(12-10-17)21-14-22(25-24-21)23(27)26-13-5-8-20(15-26)28-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14,20H,5,8,13,15-16H2,1H3,(H,24,25)
• InChIKey: HDMFYEABSATTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(benzyloxy)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine
• 别名: 3-(benzyloxy)-1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.068116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1849694
• LogD (pH = 7.4): 4.184074
• Log P: 4.184983
• 摩尔折射率: 111.1674 cm^3
• 极化性: 43.306488 Å^3
• 极化表面积: 58.22 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: 2.86
• LOG S: -4.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5