ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 559681
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-4-28-22(27)23(13-8-12-20-10-6-5-7-11-20)14-9-15-26(18-23)17-21-16-24-25(3)19(21)2/h5-8,10-12,16H,4,9,13-15,17-18H2,1-3H3/b12-8+
• InChIKey: DMHRLNLWFHSVMF-XYOKQWHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99791574
• LogD (pH = 7.4): 2.7054846
• Log P: 4.018087
• 摩尔折射率: 125.915 cm^3
• 极化性: 43.75172 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6