methyl 1-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 692777
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)CC(c1c(O)cccc1)c1cc(O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC(c1ccccc1O)c1cccc(c1)O
• InChI: InChI=1S/C22H25NO5/c1-28-22(27)15-9-11-23(12-10-15)21(26)14-19(16-5-4-6-17(24)13-16)18-7-2-3-8-20(18)25/h2-8,13,15,19,24-25H,9-12,14H2,1H3
• InChIKey: JZPSIZVMZHCXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
• 别名: methyl 1-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.72855
• LogD (pH = 7.4): 2.7192419
• Log P: 2.7286694
• 摩尔折射率: 105.3386 cm^3
• 极化性: 40.796776 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -5.59
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5