4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 504981
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: c1(n(c(cn1)CN1CC(=O)N(CC1)c1ccccc1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O4S/c1-27-12-6-9-23-17(13-20-19(23)28(2,25)26)14-21-10-11-22(18(24)15-21)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12,14-15H2,1-2H3
• InChIKey: OBOLYVLCRUMUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52427
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08097121
• LogD (pH = 7.4): 0.08220313
• Log P: 0.082218856
• 摩尔折射率: 107.2243 cm^3
• 极化性: 41.951336 Å^3
• 极化表面积: 84.74 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: 1.75
• LOG S: -0.62
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6