ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 480027
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H35N3O3/c1-5-27-20(4)22(19(3)25-27)18-26-15-12-24(13-16-26,23(28)29-6-2)14-17-30-21-10-8-7-9-11-21/h7-11H,5-6,12-18H2,1-4H3
• InChIKey: MRAJGARACRFVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0411124
• LogD (pH = 7.4): 2.8051174
• Log P: 3.5041108
• 摩尔折射率: 131.1841 cm^3
• 极化性: 46.35027 Å^3
• 极化表面积: 56.59 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: 3.94
• LOG S: -4.57
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7