4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase编号: 545833
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(NC(=O)c2ccc(CN3C(CNCC3)(C)C)cc2)ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)c1ccc(cc1)CN1CCNCC1(C)C
• InChI: InChI=1S/C18H24N4OS/c1-13-10-20-17(24-13)21-16(23)15-6-4-14(5-7-15)11-22-9-8-19-12-18(22,2)3/h4-7,10,19H,8-9,11-12H2,1-3H3,(H,20,21,23)
• InChIKey: KPSLAOPDCPUVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.358199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17619912
• LogD (pH = 7.4): 1.0259771
• Log P: 3.1566544
• 摩尔折射率: 99.6846 cm^3
• 极化性: 37.69205 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4