2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 439115
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-20-22-9-10-25(20)16-21(26)24-13-11-23(12-14-24)19-8-7-17-5-3-4-6-18(17)15-19/h3-6,9-10,19H,2,7-8,11-16H2,1H3
• InChIKey: FHFMABPNBHIKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7702208
• LogD (pH = 7.4): 1.7512898
• Log P: 2.4249234
• 摩尔折射率: 103.6758 cm^3
• 极化性: 39.880054 Å^3
• 极化表面积: 41.37 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: 2.51
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4