ethyl 1-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 617360
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2ccc(cc2)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)O)CCc1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-2-27-22(26)23(13-12-19-6-4-3-5-7-19)14-16-24(17-15-23)18-20-8-10-21(25)11-9-20/h3-11,25H,2,12-18H2,1H3
• InChIKey: QMPYROSAVMWCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-hydroxybenzyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.510418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1883104
• LogD (pH = 7.4): 3.957431
• Log P: 4.588584
• 摩尔折射率: 108.2792 cm^3
• 极化性: 42.35415 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6