tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 73541
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-14(7-10-19)18-12-13-5-4-8-17-11-13/h4-5,8,11,14,18H,6-7,9-10,12H2,1-3H3
• InChIKey: IQMCTYWPKOUSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate
• 别名: tert-Butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate; 4-[(Pyridin-3-ylmethyl)amino]piperidine, N1-BOC protected

登记号

• MDL号: MFCD04114984
• PubChem SID: 162038460
• PubChem CID: 2761049

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9100037
• LogD (pH = 7.4): -0.70594954
• Log P: 1.2408735
• 摩尔折射率: 82.3006 cm^3
• 极化性: 32.380737 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45-48°C

安全信息

• 保存注意事项: Irritant