tert-butyl 4-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate

• ChemBase编号: 292485
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: Cn1c(=O)n(C2CCN(CC2)C(=O)OC(C)(C)C)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)n(c2c1cccc2)C)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-11-9-13(10-12-20)21-15-8-6-5-7-14(15)19(4)16(21)22/h5-8,13H,9-12H2,1-4H3
• InChIKey: YRBPBKRINKWICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-methyl-2-oxo-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidine-1-carboxylate

登记号

• CAS号: 173843-48-6
• PubChem SID: 180678016
• PubChem CID: 21222103

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1623595
• LogD (pH = 7.4): 2.1623595
• Log P: 2.1623595
• 摩尔折射率: 91.3781 cm^3
• 极化性: 35.203297 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%