ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 412139
• 分子式: C19H28ClNO5
• 平均质量: 385.88232
• 单一同位素质量: 385.16560068
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(c(c(c2)OC)O)Cl)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(Cl)c(c(c1)OC)O)C(=O)OCC
• InChI: InChI=1S/C19H28ClNO5/c1-4-26-18(23)19(7-9-24-2)6-5-8-21(13-19)12-14-10-15(20)17(22)16(11-14)25-3/h10-11,22H,4-9,12-13H2,1-3H3
• InChIKey: QFQYHCHEQOYXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.644592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7896777
• LogD (pH = 7.4): 2.4366138
• Log P: 2.6370933
• 摩尔折射率: 101.3771 cm^3
• 极化性: 39.73532 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 3.42
• LOG S: -2.89
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5