ethyl 4-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate

• ChemBase编号: 577793
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)(Cc1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C17H24ClNO3/c1-2-22-16(21)17(7-9-19(10-8-17)11-12-20)13-14-5-3-4-6-15(14)18/h3-6,20H,2,7-13H2,1H3
• InChIKey: XDQXABOMLZXXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(2-hydroxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.593247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28430656
• LogD (pH = 7.4): 2.0543995
• Log P: 2.8143117
• 摩尔折射率: 88.1818 cm^3
• 极化性: 34.640858 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5