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

• ChemBase编号: 538667
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)O)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C23H28FNO4/c1-3-29-22(27)23(15-17-5-4-6-19(24)13-17)9-11-25(12-10-23)16-18-7-8-21(28-2)20(26)14-18/h4-8,13-14,26H,3,9-12,15-16H2,1-2H3
• InChIKey: JFRYTHFUTWYWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.312656
• LogD (pH = 7.4): 3.949095
• Log P: 4.3063073
• 摩尔折射率: 110.3578 cm^3
• 极化性: 42.681705 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: 3.97
• LOG S: -3.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5