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

• ChemBase编号: 723899
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-3-6-18-20-17(14-24-18)19(23)22-11-9-21(10-12-22)13-16-8-5-4-7-15(16)2/h4-5,7-8,14H,3,6,9-13H2,1-2H3
• InChIKey: RNCSMPHDWONQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-(2-methylbenzyl)-4-[(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): 2.2342098
• LogD (pH = 7.4): 3.5443065
• Log P: 3.6690648
• 摩尔折射率: 99.1387 cm^3
• 极化性: 37.752323 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5