ethyl 1-[(3-fluorophenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 762003
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(F)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H28FNO3/c1-2-27-22(26)23(13-16-28-21-9-4-3-5-10-21)11-14-25(15-12-23)18-19-7-6-8-20(24)17-19/h3-10,17H,2,11-16,18H2,1H3
• InChIKey: BFJIMBWUFKWQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.379424
• LogD (pH = 7.4): 4.0757074
• Log P: 4.5312133
• 摩尔折射率: 108.0073 cm^3
• 极化性: 42.06674 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7