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

• ChemBase编号: 727547
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C25H33NO4/c1-3-29-24(28)25(17-22-10-5-4-8-20(22)2)12-7-13-26(19-25)18-21-9-6-11-23(16-21)30-15-14-27/h4-6,8-11,16,27H,3,7,12-15,17-19H2,1-2H3
• InChIKey: LKILXATTWHWHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-3-(2-methylbenzyl)-3-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): 1.3114616
• LogD (pH = 7.4): 2.9575157
• Log P: 4.446398
• 摩尔折射率: 119.34 cm^3
• 极化性: 46.642174 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: 4.93
• LOG S: -3.62
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8