ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 774015
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: c1(CN2CCC(C(=O)OCC)(Cc3cc(F)ccc3)CC2)c(O)cccc1OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(O)cccc1OC)Cc1cccc(c1)F
• InChI: InChI=1S/C23H28FNO4/c1-3-29-22(27)23(15-17-6-4-7-18(24)14-17)10-12-25(13-11-23)16-19-20(26)8-5-9-21(19)28-2/h4-9,14,26H,3,10-13,15-16H2,1-2H3
• InChIKey: SOEVXPWCPABAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(2-hydroxy-6-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.052918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5136943
• LogD (pH = 7.4): 3.2331963
• Log P: 3.676946
• 摩尔折射率: 110.3578 cm^3
• 极化性: 42.680695 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: 4.17
• LOG S: -3.58
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5