N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl]acetamide

• ChemBase编号: 826937
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)c1nccn1C(C)C)NC(=O)C
• InChI: InChI=1S/C18H30N4O2S/c1-13(2)22-11-8-19-17(22)15-5-9-21(10-6-15)18(24)16(7-12-25-4)20-14(3)23/h8,11,13,15-16H,5-7,9-10,12H2,1-4H3,(H,20,23)/t16-/m0/s1
• InChIKey: GKBYELSWXCHJDO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.635238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13439721
• LogD (pH = 7.4): 0.77426136
• Log P: 0.8033291
• 摩尔折射率: 101.9012 cm^3
• 极化性: 39.444633 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7