ethyl 1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 437031
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C(=O)OCC
• InChI: InChI=1S/C23H33N3O4/c1-5-30-22(28)23(13-16-29-4)11-14-25(15-12-23)17-20-18(2)24(3)26(21(20)27)19-9-7-6-8-10-19/h6-10H,5,11-17H2,1-4H3
• InChIKey: BGNXXABLWXFACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.9889695
• Log P: 1.8253412
• 摩尔折射率: 117.9569 cm^3
• 极化性: 45.25418 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7848958

Provided by Chembridge

• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0