N-[(2S)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 644895
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)Cc1nccn1C)NC(=O)C
• InChI: InChI=1S/C16H27N5O2S/c1-13(22)18-14(4-11-24-3)16(23)21-9-7-20(8-10-21)12-15-17-5-6-19(15)2/h5-6,14H,4,7-12H2,1-3H3,(H,18,22)/t14-/m0/s1
• InChIKey: DBXNPCTYUDFYPL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.58711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3181735
• LogD (pH = 7.4): -0.73881793
• Log P: -0.7180616
• 摩尔折射率: 96.4866 cm^3
• 极化性: 37.299633 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7