tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 44414
• 分子式: C16H21ClF3N3O2
• 平均质量: 379.8050496
• 单一同位素质量: 379.12743927
• SMILES: c1c(cnc(c1Cl)NC1CCN(CC1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncc(cc1Cl)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)23-6-4-11(5-7-23)22-13-12(17)8-10(9-21-13)16(18,19)20/h8-9,11H,4-7H2,1-3H3,(H,21,22)
• InChIKey: NBHWUCPDWRAPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate
• 别名: tert-Butyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyri dinyl]amino}tetrahydro-1(2H)-pyridinecarboxylate; tert-butyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

登记号

• MDL号: MFCD11553061
• PubChem SID: 162049177
• PubChem CID: 36995496

理论计算性质

• Acid pKa: 18.262524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2250829
• LogD (pH = 7.4): 3.23157
• Log P: 3.2316535
• 摩尔折射率: 90.3384 cm^3
• 极化性: 33.31536 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: 95 - 96 °C; 95-96°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%