ethyl 1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 833272
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(CC1)CCOC)c1cc(Cl)ccc1
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cnn(c1)c1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C21H28ClN3O3/c1-3-28-20(26)21(9-12-27-2)7-10-24(11-8-21)15-17-14-23-25(16-17)19-6-4-5-18(22)13-19/h4-6,13-14,16H,3,7-12,15H2,1-2H3
• InChIKey: FRAXEDQCHOMICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(3-chlorophenyl)-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): 1.3074605
• LogD (pH = 7.4): 2.9793813
• Log P: 3.3873494
• 摩尔折射率: 111.4487 cm^3
• 极化性: 43.62398 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.95
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6