tert-butyl 4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 97864
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)NCc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CNC1CCN(CC1)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)21-9-7-14(8-10-21)20-12-13-11-15(23-4)5-6-16(13)19/h5-6,11,14,20H,7-10,12H2,1-4H3
• InChIKey: MONHMOHLJYPUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}piperidine-1-carboxylate
• 别名: tert-Butyl 4-[(2-fluoro-5-methoxybenzyl)amino]piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-[(2-fluoro-5-methoxybenzyl)amino]piperidine; 3-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]amino}methyl)-4-fluoroanisole; 4-[(2-Fluoro-5-methoxybenzyl)amino]piperidine, N1-BOC protected

登记号

• PubChem SID: 162104999
• PubChem CID: 53256976

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5735198
• LogD (pH = 7.4): 0.928292
• Log P: 2.4435766
• 摩尔折射率: 91.1371 cm^3
• 极化性: 35.476826 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful