ethyl 3-benzyl-1-[(4-hydroxy-2-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 372174
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2c(cc(cc2)O)OC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1OC)O)Cc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(15-18-8-5-4-6-9-18)12-7-13-24(17-23)16-19-10-11-20(25)14-21(19)27-2/h4-6,8-11,14,25H,3,7,12-13,15-17H2,1-2H3
• InChIKey: NLLMVBBOFWCZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.495192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4577098
• LogD (pH = 7.4): 3.2075393
• Log P: 4.072082
• 摩尔折射率: 109.9874 cm^3
• 极化性: 43.018867 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: 4.87
• LOG S: -3.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5