N-[(2S)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 344409
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)Cc1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C19H29N3O2S/c1-15-5-4-6-17(13-15)14-21-8-10-22(11-9-21)19(24)18(7-12-25-3)20-16(2)23/h4-6,13,18H,7-12,14H2,1-3H3,(H,20,23)/t18-/m0/s1
• InChIKey: KMUMMCMFGZCLOL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.944385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056995463
• LogD (pH = 7.4): 1.4557884
• Log P: 1.6169872
• 摩尔折射率: 104.3493 cm^3
• 极化性: 40.462772 Å^3
• 极化表面积: 52.65 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: 2.14
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7