1-(3,5-dimethylphenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-one

• ChemBase编号: 853504
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)COC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-8-14(2)10-15(9-13)21-7-6-20(11-18(21)22)19(23)17-5-4-16(25-17)12-24-3/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: UEMRPYBBDLAULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.824005
• LogD (pH = 7.4): 2.824005
• Log P: 2.824005
• 摩尔折射率: 98.7621 cm^3
• 极化性: 37.185097 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4