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

• ChemBase编号: 606422
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N(CC1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C21H30N4O3S/c1-4-29(27,28)21-22-15-19(16-24-14-13-23(3)20(26)17(24)2)25(21)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,15,17H,4,8,11-14,16H2,1-3H3/t17-/m0/s1
• InChIKey: MEBLFJGGLHTXCG-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.7932
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9445823
• LogD (pH = 7.4): 1.9467133
• Log P: 1.9467406
• 摩尔折射率: 114.6659 cm^3
• 极化性: 44.84818 Å^3
• 极化表面积: 75.51 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: 3.2
• LOG S: -0.64
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7