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

• ChemBase编号: 469674
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-4-7-18-20-16(13-24-18)19(23)22-11-10-21(12-15(22)3)17-9-6-5-8-14(17)2/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3
• InChIKey: OQNFABXHZGNZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-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): 4.2438326
• LogD (pH = 7.4): 4.252179
• Log P: 4.252287
• 摩尔折射率: 99.4434 cm^3
• 极化性: 37.371033 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: 2.53
• LOG S: -3.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4