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

• ChemBase编号: 743706
• 分子式: C17H28ClN3O3
• 平均质量: 357.87552
• 单一同位素质量: 357.18191945
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c(C)nn(c1Cl)C)C(=O)OCC
• InChI: InChI=1S/C17H28ClN3O3/c1-5-24-16(22)17(8-11-23-4)6-9-21(10-7-17)12-14-13(2)19-20(3)15(14)18/h5-12H2,1-4H3
• InChIKey: JPTYWQREMHEHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02256868
• LogD (pH = 7.4): 1.4018406
• Log P: 1.5757717
• 摩尔折射率: 106.583 cm^3
• 极化性: 36.958878 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: 2.11
• LOG S: -2.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5