2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 768407
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-22-9-8-21-19(22)15-23-10-12-24(13-11-23)20(25)14-17-7-6-16-4-2-3-5-18(16)17/h2-5,8-9,17H,6-7,10-15H2,1H3
• InChIKey: WWAHFIJKFZOIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1705158
• LogD (pH = 7.4): 1.7611486
• Log P: 1.782652
• 摩尔折射率: 99.211 cm^3
• 极化性: 38.110306 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: 2.45
• LOG S: -3.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4