4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 754294
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(ccc3)C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-5-4-6-14(9-12)10-20-7-8-21(11-15(20)22)17(23)16-13(2)19-18(24-3)25-16/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: WTCNYPYKKMNSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.4031
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9051816
• LogD (pH = 7.4): 1.9051818
• Log P: 1.9051818
• 摩尔折射率: 95.8353 cm^3
• 极化性: 36.342113 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4