(2R)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methylpiperazine

• ChemBase编号: 665020
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: C(=O)(c1sc(c2ncc[nH]2)cc1)N1[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C13H16N4OS/c1-9-8-14-6-7-17(9)13(18)11-3-2-10(19-11)12-15-4-5-16-12/h2-5,9,14H,6-8H2,1H3,(H,15,16)/t9-/m1/s1
• InChIKey: JABOAROHFCWYFW-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methylpiperazine
• IUPAC传统名: (2R)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methylpiperazine
• 别名: (2R)-1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 11.750846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7250986
• LogD (pH = 7.4): 0.30737752
• Log P: 0.9677726
• 摩尔折射率: 84.8344 cm^3
• 极化性: 28.943384 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2