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

• ChemBase编号: 847966
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(cs1)CO)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-5-13(2)7-14(6-12)8-19-3-4-20(9-16(19)22)17-18-15(10-21)11-23-17/h5-7,11,21H,3-4,8-10H2,1-2H3
• InChIKey: DTTIXHSKIBOVMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4364524
• LogD (pH = 7.4): 2.436636
• Log P: 2.4366384
• 摩尔折射率: 91.8882 cm^3
• 极化性: 34.521343 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.73
• LOG S: -2.24
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4