ethyl 4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 604294
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-5-29-22(28)20-18(13-24-25-20)15-26-12-6-7-17(14-26)21(27)16-8-10-19(11-9-16)23(2,3)4/h8-11,13,17H,5-7,12,14-15H2,1-4H3,(H,24,25)
• InChIKey: AJNBHGNQFMCONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(4-tert-butylbenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0817444
• LogD (pH = 7.4): 4.2153854
• Log P: 4.2932754
• 摩尔折射率: 115.4009 cm^3
• 极化性: 44.03027 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -4.52
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6