ethyl 4-benzyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 541459
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1F)OC)Cc1ccccc1
• InChI: InChI=1S/C23H28FNO3/c1-3-28-22(26)23(16-18-7-5-4-6-8-18)11-13-25(14-12-23)17-19-9-10-20(27-2)15-21(19)24/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: HUEZETIVIKEVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(2-fluoro-4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7855418
• LogD (pH = 7.4): 4.3439236
• Log P: 4.609873
• 摩尔折射率: 108.3769 cm^3
• 极化性: 42.06406 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5