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

• ChemBase编号: 378730
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(cc2)O)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(14-17-28-21-6-4-3-5-7-21)12-15-24(16-13-23)18-19-8-10-20(25)11-9-19/h3-11,25H,2,12-18H2,1H3
• InChIKey: MYAGBISXZVERBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6195662
• LogD (pH = 7.4): 3.3797898
• Log P: 3.9211216
• 摩尔折射率: 109.7718 cm^3
• 极化性: 43.020947 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.9
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7