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

• ChemBase编号: 781932
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2C(CN(CC2)C)c2ccccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C18H23N3OS/c1-3-7-17-19-15(13-23-17)18(22)21-11-10-20(2)12-16(21)14-8-5-4-6-9-14/h4-6,8-9,13,16H,3,7,10-12H2,1-2H3
• InChIKey: GPPSGRMQNZOHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.038597
• LogD (pH = 7.4): 3.1445093
• Log P: 3.2154105
• 摩尔折射率: 93.7677 cm^3
• 极化性: 35.987656 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4