ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 633008
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]c(c2)CC(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)C(=O)OCC
• InChI: InChI=1S/C19H33N3O3/c1-5-25-18(23)19(8-10-24-4)7-6-9-22(14-19)13-17-12-16(20-21-17)11-15(2)3/h12,15H,5-11,13-14H2,1-4H3,(H,20,21)
• InChIKey: TVULBVSAPXZLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 0.7183859
• LogD (pH = 7.4): 2.3484855
• Log P: 2.692721
• 摩尔折射率: 100.1167 cm^3
• 极化性: 38.77815 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.354646
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.46
• LOG S: -3.02
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1