4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 329747
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(n(c(cn1)CN1CC(N(CC1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-28(26,27)21-22-15-20(17-24-14-13-23(3)18(2)16-24)25(21)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,15,18H,4,8,11-14,16-17H2,1-3H3
• InChIKey: XVSIIIMYDVWNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4149826
• LogD (pH = 7.4): 2.6054356
• Log P: 2.694803
• 摩尔折射率: 114.9097 cm^3
• 极化性: 45.154842 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -1.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7