3-butyl-1-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 762567
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)sc(nc1C)C(C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-6-7-8-13-16(21)19(5)9-10-20(13)17(22)14-12(4)18-15(23-14)11(2)3/h11,13H,6-10H2,1-5H3
• InChIKey: JHEORKMCSQUWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.087826
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4876657
• LogD (pH = 7.4): 2.4877186
• Log P: 2.4877193
• 摩尔折射率: 92.107 cm^3
• 极化性: 35.24418 Å^3
• 极化表面积: 53.51 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: 1.68
• LOG S: -3.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5