tert-butyl 4-(2-chloropyridine-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 78646
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: N1(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(ncc2)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccnc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)19-8-6-18(7-9-19)13(20)11-4-5-17-12(16)10-11/h4-5,10H,6-9H2,1-3H3
• InChIKey: GBCJAYPOHWRWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-chloropyridine-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-chloropyridine-4-carbonyl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(2-chloroisonicotinoyl)tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• MDL号: MFCD02682104
• PubChem SID: 162043409
• PubChem CID: 2774091

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6250517
• LogD (pH = 7.4): 1.6250523
• Log P: 1.6250523
• 摩尔折射率: 84.3895 cm^3
• 极化性: 32.028515 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true