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

• ChemBase编号: 367863
• 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(Cc2cc(O)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(13-16-28-21-9-4-3-5-10-21)11-14-24(15-12-23)18-19-7-6-8-20(25)17-19/h3-10,17,25H,2,11-16,18H2,1H3
• InChIKey: NKLIPAWRADVAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8582214
• LogD (pH = 7.4): 3.5711854
• Log P: 3.9189749
• 摩尔折射率: 109.7718 cm^3
• 极化性: 43.020977 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