ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 816621
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C25H28ClN3O4/c1-3-33-24(30)22-16-27-29(20-8-10-21(32-2)11-9-20)23(22)17-28-14-12-25(31,13-15-28)18-4-6-19(26)7-5-18/h4-11,16,31H,3,12-15,17H2,1-2H3
• InChIKey: ZVPSGGXOYLBHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(4-methoxyphenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.964822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.437455
• LogD (pH = 7.4): 3.6086588
• Log P: 3.693422
• 摩尔折射率: 129.1083 cm^3
• 极化性: 50.1076 Å^3
• 极化表面积: 76.82 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: 7
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.88
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5