N-ethyl-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 845234
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(n(ccn1)C(C)C)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H27N5O/c1-4-16-15(21)12-19-9-7-18(8-10-19)11-14-17-5-6-20(14)13(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,16,21)
• InChIKey: FFLHUOQCILJTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-{4-[(1-isopropylimidazol-2-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.310512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6210676
• LogD (pH = 7.4): -0.11452414
• Log P: -0.034957647
• 摩尔折射率: 84.5488 cm^3
• 极化性: 32.69079 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.9
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6