1-ethyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 705498
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(=O)N2CCC(CCn3c(ncc3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-3-20-13-16(12-17(20)23)18(24)22-9-5-15(6-10-22)4-8-21-11-7-19-14(21)2/h7,11,15-16H,3-6,8-10,12-13H2,1-2H3
• InChIKey: GMCCJBXFOAFCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.127608
• LogD (pH = 7.4): -0.35977176
• Log P: -0.114694856
• 摩尔折射率: 92.9139 cm^3
• 极化性: 35.584106 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5