1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 365723
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C/C=C/c1ccccc1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H32N4O3S/c1-31(28,29)23-24-17-21(27(23)19-22-10-6-16-30-22)18-26-14-12-25(13-15-26)11-5-9-20-7-3-2-4-8-20/h2-5,7-9,17,22H,6,10-16,18-19H2,1H3/b9-5+
• InChIKey: MGUATHBGZDEKGD-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4374151
• LogD (pH = 7.4): 2.04714
• Log P: 2.0645056
• 摩尔折射率: 125.0426 cm^3
• 极化性: 48.71121 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -0.91
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7