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

• ChemBase编号: 90819
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NCc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)NCc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(12-19)18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3/t14-/m0/s1
• InChIKey: LBUYCRLVNHYWHB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
• 别名: tert-Butyl (3S)-3-{[(pyridin-4-yl)methyl]amino}piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-{[(pyridin-4-yl)methyl]amino}piperidine; 4-({[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]amino}methyl)pyridine; (3S)-3-{[(Pyridin-4-yl)methyl]amino}piperidine, N1-BOC protected

登记号

• PubChem SID: 162104847
• PubChem CID: 25417778

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2896777
• LogD (pH = 7.4): 0.25009808
• Log P: 1.6982764
• 摩尔折射率: 82.0798 cm^3
• 极化性: 32.380486 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

安全信息

• 保存注意事项: Harmful/Store under Argon