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

• ChemBase编号: 865153
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C1(CN(C(=O)CCn2nc(cc2)C)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ccc(n1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-3-30-23(29)24(14-7-11-21-9-5-4-6-10-21)15-8-16-26(19-24)22(28)13-18-27-17-12-20(2)25-27/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3/b11-7+
• InChIKey: HTBSTRIOZMOWCG-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.96

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3628294
• LogD (pH = 7.4): 3.363891
• Log P: 3.3639042
• 摩尔折射率: 129.2137 cm^3
• 极化性: 45.349884 Å^3
• 极化表面积: 64.43 Å^2