ethyl 4-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 551993
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cnn(c1)C)C(=O)OCC
• InChI: InChI=1S/C16H27N3O3/c1-4-22-15(20)16(7-10-21-3)5-8-19(9-6-16)13-14-11-17-18(2)12-14/h11-12H,4-10,13H2,1-3H3
• InChIKey: RCBKGVPIKOVDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9629254
• LogD (pH = 7.4): 0.7120137
• Log P: 1.1253462
• 摩尔折射率: 97.1856 cm^3
• 极化性: 33.26156 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5