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

• ChemBase编号: 825444
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(cs1)C)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1scc(n1)C
• InChI: InChI=1S/C16H19N3OS/c1-12-3-5-14(6-4-12)9-18-7-8-19(10-15(18)20)16-17-13(2)11-21-16/h3-6,11H,7-10H2,1-2H3
• InChIKey: OFCKIHGJOLQOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,3-thiazol-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(4-methyl-1,3-thiazol-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one

理论计算性质

Provided by Chembridge

• Log P: 1.92
• LOG S: -4.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 85.1448 cm^3
• 极化性: 32.040066 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.435356
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7392194
• LogD (pH = 7.4): 2.7404494
• Log P: 2.740465