2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 475283
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)COC)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C19H19N3O3S/c1-13-10-22(16-6-4-3-5-14(16)9-20)18(23)11-21(13)19(24)17-8-7-15(26-17)12-25-2/h3-8,13H,10-12H2,1-2H3
• InChIKey: UAHZYYHURMRVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[5-(methoxymethyl)thiophene-2-carbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-(4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-5-methyl-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.247136
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0698333
• LogD (pH = 7.4): 2.0698333
• Log P: 2.0698333
• 摩尔折射率: 98.8201 cm^3
• 极化性: 37.349945 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.31
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4