tert-butyl (3S)-3-{[(4-bromophenyl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 90823
• 分子式: C17H25BrN2O2
• 平均质量: 369.2966
• 单一同位素质量: 368.10994005
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NCc2ccc(cc2)Br)CCC1
• Canonical SMILES: Brc1ccc(cc1)CN[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-10-4-5-15(12-20)19-11-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m0/s1
• InChIKey: WLTNTLZNFINQER-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-{[(4-bromophenyl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-{[(4-bromophenyl)methyl]amino}piperidine-1-carboxylate
• 别名: tert-Butyl (3S)-3-[(4-bromobenzyl)amino]piperidine-1-carboxylate; (3S)-3-[(4-Bromobenzyl)amino]-1-(tert-butoxycarbonyl)piperidine; (3S)-3-[(4-Bromobenzyl)amino]piperidine, N1-BOC protected

登记号

• PubChem SID: 162104825
• PubChem CID: 53256923

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6116725
• LogD (pH = 7.4): 2.0223918
• Log P: 3.6847014
• 摩尔折射率: 91.8595 cm^3
• 极化性: 36.013515 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Light Sensitive