3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

• ChemBase编号: 846754
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1c(ncs1)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H25N3O2S/c1-4-5-6-13-16(21)18(3)9-10-19(13)15(20)8-7-14-12(2)17-11-22-14/h11,13H,4-10H2,1-3H3
• InChIKey: OFVZJDZMOQOYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5455332
• LogD (pH = 7.4): 1.5458623
• Log P: 1.5458665
• 摩尔折射率: 87.2713 cm^3
• 极化性: 33.680862 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.97
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6