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

• ChemBase编号: 542582
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(16-18-6-5-9-21(15-18)27-2)10-12-24(13-11-23)17-19-7-4-8-20(25)14-19/h4-9,14-15,25H,3,10-13,16-17H2,1-2H3
• InChIKey: ZDHFVGQDCUETIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.46
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8585821
• LogD (pH = 7.4): 3.5904984
• Log P: 3.992325
• 摩尔折射率: 110.1414 cm^3
• 极化性: 43.018257 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.432055
• 质子受体: 4