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

• ChemBase编号: 571006
• 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)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-25-19(24)14-7-9-23(10-8-14)13-16-12-22(2)21-18(16)15-5-4-6-17(20)11-15/h4-6,11-12,14H,3,7-10,13H2,1-2H3
• InChIKey: RNWQYBBULOWDFT-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-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0087416
• LogD (pH = 7.4): 2.7799997
• Log P: 3.5554357
• 摩尔折射率: 110.9727 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: 3.23
• LOG S: -4.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4