N-methyl-2-(1-{[4-(methylsulfanyl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 610842
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1ccc(SC)cc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H21N3O2S/c1-16-14(19)9-13-15(20)17-7-8-18(13)10-11-3-5-12(21-2)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: SSXJBDIAXWJESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[4-(methylsulfanyl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[4-(methylsulfanyl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide
• 别名: N-methyl-2-{1-[4-(methylthio)benzyl]-3-oxopiperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.97242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.076864846
• LogD (pH = 7.4): 0.58910173
• Log P: 0.60973734
• 摩尔折射率: 85.4423 cm^3
• 极化性: 33.158573 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5