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

• ChemBase编号: 498800
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(nc(cs1)CO)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O2S/c1-12-2-4-13(5-3-12)8-18-6-7-19(9-15(18)21)16-17-14(10-20)11-22-16/h2-5,11,20H,6-10H2,1H3
• InChIKey: XVERZYVTSFXPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1-(4-methylbenzyl)-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): 1.923031
• LogD (pH = 7.4): 1.9232146
• Log P: 1.9232169
• 摩尔折射率: 86.847 cm^3
• 极化性: 32.76126 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: 0.27
• LOG S: -3.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4