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

• ChemBase编号: 541968
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-4-27-18-22(20(3)25-27)17-26-16-10-15-24(19-26,23(28)29-5-2)14-9-13-21-11-7-6-8-12-21/h6-9,11-13,18H,4-5,10,14-17,19H2,1-3H3/b13-9+
• InChIKey: WULOXRYILHFIEY-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-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): 1.3446807
• LogD (pH = 7.4): 3.073497
• Log P: 4.3067036
• 摩尔折射率: 130.1054 cm^3
• 极化性: 45.59415 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: 4.9
• LOG S: -4.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6