ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 526908
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nn(c(c1)C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-4-29-22(28)23(13-8-12-19-10-6-5-7-11-19)14-9-15-26(17-23)21(27)20-16-18(2)25(3)24-20/h5-8,10-12,16H,4,9,13-15,17H2,1-3H3/b12-8+
• InChIKey: JPJSEUYKHVWPFN-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,5-dimethylpyrazole-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 3.7605288
• LogD (pH = 7.4): 3.7605326
• Log P: 3.7605326
• 摩尔折射率: 125.8721 cm^3
• 极化性: 43.223644 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.17
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5