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

• ChemBase编号: 371008
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-3-26-18-21(16-24-26)17-25-15-9-14-23(19-25,22(27)28-4-2)13-8-12-20-10-6-5-7-11-20/h5-8,10-12,16,18H,3-4,9,13-15,17,19H2,1-2H3/b12-8+
• InChIKey: URRBDKDEXKLBGA-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-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): 1.3667893
• LogD (pH = 7.4): 3.1295917
• Log P: 4.1753335
• 摩尔折射率: 125.5139 cm^3
• 极化性: 43.83155 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6