ethyl 3-(2-methoxyethyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 485799
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cn(nc1c1ccccc1)C)C(=O)OCC
• InChI: InChI=1S/C22H31N3O3/c1-4-28-21(26)22(12-14-27-3)11-8-13-25(17-22)16-19-15-24(2)23-20(19)18-9-6-5-7-10-18/h5-7,9-10,15H,4,8,11-14,16-17H2,1-3H3
• InChIKey: PDAIZIJHIVEAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11213438
• LogD (pH = 7.4): 1.7044103
• Log P: 3.3143294
• 摩尔折射率: 121.7958 cm^3
• 极化性: 44.201023 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: 3.55
• LOG S: -2.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6