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

• ChemBase编号: 524725
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: c1(c(cc(cc1)OC)O)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C25H33NO4/c1-3-30-24(28)25(13-7-10-20-8-5-4-6-9-20)14-16-26(17-15-25)19-21-11-12-22(29-2)18-23(21)27/h4-6,8-9,11-12,18,27H,3,7,10,13-17,19H2,1-2H3
• InChIKey: QSZVXSINBHOBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.116379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1335456
• LogD (pH = 7.4): 3.827706
• Log P: 4.3631325
• 摩尔折射率: 119.3434 cm^3
• 极化性: 46.628544 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: -4.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7