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

• ChemBase编号: 496331
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-2-29-23(28)21-18(13-24-25-21)15-26-12-6-9-17(14-26)22(27)20-11-5-8-16-7-3-4-10-19(16)20/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H,24,25)
• InChIKey: NUNMABSCYRGOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3721125
• LogD (pH = 7.4): 3.6288133
• Log P: 3.7376957
• 摩尔折射率: 113.1852 cm^3
• 极化性: 44.256756 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5