ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 692569
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C1(CN(C(=O)CCc2cn(nc2)C)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnn(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H31N3O4/c1-3-29-22(28)23(13-15-30-20-8-5-4-6-9-20)12-7-14-26(18-23)21(27)11-10-19-16-24-25(2)17-19/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3
• InChIKey: HSPLQBAUWPGXSO-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-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.753505
• LogD (pH = 7.4): 2.753607
• Log P: 2.7536085
• 摩尔折射率: 125.5218 cm^3
• 极化性: 44.364414 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8