N-[(2S)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 360445
• 分子式: C16H23ClN4O2S
• 平均质量: 370.89742
• 单一同位素质量: 370.12302468
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)c1ccc(cn1)Cl)NC(=O)C
• InChI: InChI=1S/C16H23ClN4O2S/c1-12(22)19-14(5-10-24-2)16(23)21-8-6-20(7-9-21)15-4-3-13(17)11-18-15/h3-4,11,14H,5-10H2,1-2H3,(H,19,22)/t14-/m0/s1
• InChIKey: XKBLUFCOMFEYAV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.557726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2188311
• LogD (pH = 7.4): 1.2506182
• Log P: 1.2510427
• 摩尔折射率: 98.1554 cm^3
• 极化性: 37.499214 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6