ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 689663
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1Cl)C)CCOc1ccccc1
• InChI: InChI=1S/C22H30ClN3O3/c1-4-28-21(27)22(12-14-29-18-9-6-5-7-10-18)11-8-13-26(16-22)15-19-17(2)24-25(3)20(19)23/h5-7,9-10H,4,8,11-16H2,1-3H3
• InChIKey: AGFAQAJHGMIHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2123551
• LogD (pH = 7.4): 2.9260623
• Log P: 3.4227042
• 摩尔折射率: 125.9377 cm^3
• 极化性: 44.663795 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.31
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7