2-(4-methylpiperazine-1-carbonyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 817210
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(C(=O)N2C(C(=O)N3CCN(CC3)C)CNCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCNCC1C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O2S/c1-3-4-15-19-13(12-25-15)16(23)22-6-5-18-11-14(22)17(24)21-9-7-20(2)8-10-21/h12,14,18H,3-11H2,1-2H3
• InChIKey: CTAVSXVDRVTOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.81325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.756591
• LogD (pH = 7.4): -0.059211314
• Log P: 0.22559093
• 摩尔折射率: 97.6858 cm^3
• 极化性: 37.662403 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.68
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4