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

• ChemBase编号: 789145
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H25N3OS/c1-14-4-6-17(7-5-14)21-10-11-22(15(2)12-21)19(23)9-8-18-16(3)20-13-24-18/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: WPNQQOATDAWLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 2-methyl-4-(4-methylphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2724886
• LogD (pH = 7.4): 3.2866278
• Log P: 3.2868109
• 摩尔折射率: 99.3288 cm^3
• 极化性: 37.568825 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4