ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 840471
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C1(CN(C(=O)CCc2cn(nc2)C)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnn(c1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-3-30-23(29)24(14-7-11-20-9-5-4-6-10-20)15-8-16-27(19-24)22(28)13-12-21-17-25-26(2)18-21/h4-6,9-10,17-18H,3,7-8,11-16,19H2,1-2H3
• InChIKey: JURCGAKJEWOYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8789732
• LogD (pH = 7.4): 3.8790755
• Log P: 3.8790767
• 摩尔折射率: 128.6302 cm^3
• 极化性: 45.440746 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8