ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 840411
• 分子式: C18H26ClNO4
• 平均质量: 355.85634
• 单一同位素质量: 355.155036
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)O)Cl)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(c(c1)Cl)O)C(=O)OCC
• InChI: InChI=1S/C18H26ClNO4/c1-3-24-17(22)18(8-11-23-2)6-9-20(10-7-18)13-14-4-5-16(21)15(19)12-14/h4-5,12,21H,3,6-11,13H2,1-2H3
• InChIKey: MJHSXWOXAAZWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-chloro-4-hydroxybenzyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.025996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2125772
• LogD (pH = 7.4): 2.6360438
• Log P: 2.5848966
• 摩尔折射率: 95.0679 cm^3
• 极化性: 37.191612 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: 2.86
• LOG S: -2.97
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5