1-(3,5-dimethylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

• ChemBase编号: 468331
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-8-14(2)10-16(9-13)22-7-6-21(11-19(22)24)18(23)5-4-17-15(3)20-12-25-17/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: GBJSJSLILXUENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2499104
• LogD (pH = 7.4): 2.2502396
• Log P: 2.2502437
• 摩尔折射率: 98.9114 cm^3
• 极化性: 37.5655 Å^3
• 极化表面积: 53.51 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: 2.28
• LOG S: -3.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4