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

• ChemBase编号: 348337
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-4-33-26(32)27(18-22-12-7-5-8-13-22)16-11-17-29(20-27)19-24-21(2)28(3)30(25(24)31)23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-20H2,1-3H3
• InChIKey: HDHJVJBELPCUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-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): 0.6703591
• LogD (pH = 7.4): 2.2256176
• Log P: 3.9086049
• 摩尔折射率: 131.218 cm^3
• 极化性: 50.47091 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.72
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 6