tert-butyl 4-{[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 29708
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: N1(CCC(CC1)Nc1c2ccc(nc2ccn1)C(F)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nccc2c1ccc(n2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C19H23F3N4O2/c1-18(2,3)28-17(27)26-10-7-12(8-11-26)24-16-13-4-5-15(19(20,21)22)25-14(13)6-9-23-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: CFSXTMRLQCTJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino}piperidine-1-carboxylate
• 别名: tert-Butyl 4-(2-(trifluoromethyl)-1,6-naphthyridin-5-ylamino)piperidine-1-carboxylate

登记号

• MDL号: MFCD10688282
• PubChem SID: 160993015
• PubChem CID: 28309115

理论计算性质

• Acid pKa: 19.292746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7982602
• LogD (pH = 7.4): 3.1633997
• Log P: 3.1711137
• 摩尔折射率: 99.0829 cm^3
• 极化性: 37.819614 Å^3
• 极化表面积: 67.35 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: IRRITANT
• TSCA收录: false