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

• ChemBase编号: 569893
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2c(O)cccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccc1O)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(15-18-8-6-10-20(14-18)27-2)12-7-13-24(17-23)16-19-9-4-5-11-21(19)25/h4-6,8-11,14,25H,3,7,12-13,15-17H2,1-2H3
• InChIKey: QTCSGNUZNKPCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.309547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97152203
• LogD (pH = 7.4): 2.3095505
• Log P: 3.1470006
• 摩尔折射率: 109.9874 cm^3
• 极化性: 43.018463 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -2.99
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5