ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 575489
• 分子式: C18H26ClNO4
• 平均质量: 355.85634
• 单一同位素质量: 355.155036
• SMILES: C1(C(=O)OCC)(CN(Cc2c(ccc(c2)Cl)O)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(Cl)ccc1O)C(=O)OCC
• InChI: InChI=1S/C18H26ClNO4/c1-3-24-17(22)18(8-10-23-2)7-4-9-20(13-18)12-14-11-15(19)5-6-16(14)21/h5-6,11,21H,3-4,7-10,12-13H2,1-2H3
• InChIKey: SJTBVMMPYGIAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(5-chloro-2-hydroxybenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.726191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20024261
• LogD (pH = 7.4): 1.7914085
• Log P: 2.0830364
• 摩尔折射率: 94.9139 cm^3
• 极化性: 37.166084 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -2.76
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5