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

• ChemBase编号: 333229
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H25N5O2/c1-3-20-11-13(10-15(20)22)16(23)21-8-6-19(7-9-21)12-14-17-4-5-18(14)2/h4-5,13H,3,6-12H2,1-2H3
• InChIKey: IFLYUVQRTQNIEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8330158
• LogD (pH = 7.4): -1.2510252
• Log P: -1.2300986
• 摩尔折射率: 87.4459 cm^3
• 极化性: 33.515034 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4