ethyl 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 547504
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1C)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H37N3O2/c1-6-30-24(29)25(13-12-22-10-8-7-9-11-22)14-16-27(17-15-25)18-23-20(4)26-28(19(2)3)21(23)5/h7-11,19H,6,12-18H2,1-5H3
• InChIKey: WFITVGGRXIGEPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.070273
• LogD (pH = 7.4): 3.8407934
• Log P: 4.6015854
• 摩尔折射率: 134.1103 cm^3
• 极化性: 47.521847 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6