ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 628578
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccccn1
• InChI: InChI=1S/C23H25ClN4O3/c1-2-31-22(29)19-15-26-28(21-5-3-4-12-25-21)20(19)16-27-13-10-23(30,11-14-27)17-6-8-18(24)9-7-17/h3-9,12,15,30H,2,10-11,13-14,16H2,1H3
• InChIKey: IUQDBRZNOIQCQD-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-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(pyridin-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-1-(2-pyridinyl)-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): 2.0829191
• LogD (pH = 7.4): 3.1619823
• Log P: 3.2278783
• 摩尔折射率: 120.8017 cm^3
• 极化性: 46.039856 Å^3
• 极化表面积: 80.48 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: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.49
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5