1-tert-butyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 330780
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)CC)CC2)C1)C(C)(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-21-11-8-20-17(21)14-6-9-22(10-7-14)18(25)15-12-16(24)23(13-15)19(2,3)4/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: WCDNVULSLREUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11063787
• LogD (pH = 7.4): 0.5410679
• Log P: 0.57186884
• 摩尔折射率: 97.4987 cm^3
• 极化性: 37.49584 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4