ethyl 3-[(2-fluorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 516616
• 分子式: C24H30FNO4
• 平均质量: 415.4977032
• 单一同位素质量: 415.21588667
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C24H30FNO4/c1-2-29-23(28)24(16-20-8-3-4-10-22(20)25)11-6-12-26(18-24)17-19-7-5-9-21(15-19)30-14-13-27/h3-5,7-10,15,27H,2,6,11-14,16-18H2,1H3
• InChIKey: WXMFNKAHJCCSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2854367
• LogD (pH = 7.4): 3.0506167
• Log P: 4.0756783
• 摩尔折射率: 114.5152 cm^3
• 极化性: 44.533554 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8