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

• ChemBase编号: 388104
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-25-19(24)15-7-5-9-23(12-15)13-16-11-22(2)21-18(16)14-6-4-8-17(20)10-14/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3
• InChIKey: OWZMEYWVMDILHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8384868
• LogD (pH = 7.4): 2.5902803
• Log P: 3.711343
• 摩尔折射率: 110.8187 cm^3
• 极化性: 39.83933 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4