ethyl 4-[(2-chlorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 590893
• 分子式: C24H30ClNO4
• 平均质量: 431.9523
• 单一同位素质量: 431.18633613
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(Cc1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C24H30ClNO4/c1-2-29-23(28)24(17-20-7-3-4-9-22(20)25)10-12-26(13-11-24)18-19-6-5-8-21(16-19)30-15-14-27/h3-9,16,27H,2,10-15,17-18H2,1H3
• InChIKey: AUMJEQXKADBHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9140179
• LogD (pH = 7.4): 3.678164
• Log P: 4.3811135
• 摩尔折射率: 119.2576 cm^3
• 极化性: 46.741287 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8