ethyl 1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 357931
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(c(c(c2)C)O)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(C)c(c(c1)C)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33NO4/c1-5-30-24(28)25(16-20-7-6-8-22(15-20)29-4)9-11-26(12-10-25)17-21-13-18(2)23(27)19(3)14-21/h6-8,13-15,27H,5,9-12,16-17H2,1-4H3
• InChIKey: ZUTUGDJDAOFDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 10.215852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4388995
• LogD (pH = 7.4): 4.2074327
• Log P: 5.079023
• 摩尔折射率: 120.2238 cm^3
• 极化性: 46.550137 Å^3
• 极化表面积: 59.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.45
• 极化表面积: 59.0 Å^2