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

• ChemBase编号: 733773
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)CCO
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO3/c1-2-22-16(21)17(7-9-19(10-8-17)11-12-20)13-14-3-5-15(18)6-4-14/h3-6,20H,2,7-13H2,1H3
• InChIKey: BJGLWOAGSRJLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-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): 0.21829335
• LogD (pH = 7.4): 1.9918098
• Log P: 2.8143117
• 摩尔折射率: 88.1818 cm^3
• 极化性: 34.638023 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: -2.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5