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

• ChemBase编号: 820719
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1F)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28FNO3/c1-3-28-22(26)23(16-18-7-6-9-20(15-18)27-2)11-13-25(14-12-23)17-19-8-4-5-10-21(19)24/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: LJSDMVCXKXRJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5295823
• LogD (pH = 7.4): 4.201645
• Log P: 4.609873
• 摩尔折射率: 108.3769 cm^3
• 极化性: 42.06391 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: 4.71
• LOG S: -3.67
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5