ethyl 3-[(2-methylphenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 389281
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2cn(nc2)C(C)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-5-28-22(27)23(13-21-10-7-6-9-19(21)4)11-8-12-25(17-23)15-20-14-24-26(16-20)18(2)3/h6-7,9-10,14,16,18H,5,8,11-13,15,17H2,1-4H3
• InChIKey: CUGJXDZWSAGTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropylpyrazol-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6842777
• LogD (pH = 7.4): 3.4467158
• Log P: 4.4954143
• 摩尔折射率: 124.6553 cm^3
• 极化性: 43.917168 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 4.83
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5