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

• ChemBase编号: 620493
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H25N3O2S/c1-14-8-15(2)10-17(9-14)11-22-6-7-23(12-20(22)25)19(24)5-4-18-16(3)21-13-26-18/h8-10,13H,4-7,11-12H2,1-3H3
• InChIKey: KWRCPFKOLJLZLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416954
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.316425
• LogD (pH = 7.4): 2.3167543
• Log P: 2.3167584
• 摩尔折射率: 103.7464 cm^3
• 极化性: 39.4121 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5