1-(4-methoxyphenyl)-3-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 477571
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(sc1)NC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1csc(n1)NC
• InChI: InChI=1S/C17H22N4O2S/c1-12-16(22)21(14-4-6-15(23-3)7-5-14)9-8-20(12)10-13-11-24-17(18-2)19-13/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
• InChIKey: YTPLTDHSMIFZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.68176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7559009
• LogD (pH = 7.4): 1.8268704
• Log P: 1.8278548
• 摩尔折射率: 95.4199 cm^3
• 极化性: 36.24634 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5