ethyl 1-[1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 660878
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: N1(C(Cc2ccc(cc2)O)C)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C25H33NO4/c1-3-29-24(28)25(15-18-30-23-7-5-4-6-8-23)13-16-26(17-14-25)20(2)19-21-9-11-22(27)12-10-21/h4-12,20,27H,3,13-19H2,1-2H3
• InChIKey: BWELBBDNTSLNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(4-hydroxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(4-hydroxyphenyl)-1-methylethyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.265301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7342958
• LogD (pH = 7.4): 3.4247465
• Log P: 4.5657125
• 摩尔折射率: 118.9456 cm^3
• 极化性: 46.631252 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: 4.64
• LOG S: -4.15
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8