4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 691955
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(n(c(cn1)CN1CC(=O)N(CC1)c1ccccc1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H30N4O4S/c1-2-13-31(28,29)22-23-14-19(26(22)16-20-9-6-12-30-20)15-24-10-11-25(21(27)17-24)18-7-4-3-5-8-18/h3-5,7-8,14,20H,2,6,9-13,15-17H2,1H3
• InChIKey: USFKZZGBEMOWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 1-phenyl-4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53142
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5183202
• LogD (pH = 7.4): 1.5193304
• Log P: 1.5193433
• 摩尔折射率: 118.7597 cm^3
• 极化性: 46.737015 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: 2.97
• LOG S: -1.4
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6