1-(3,5-dimethylphenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 850099
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O2S/c1-4-5-17-20-16(12-25-17)19(24)21-6-7-22(18(23)11-21)15-9-13(2)8-14(3)10-15/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: SGBSLSXSKGRNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289461
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2157176
• LogD (pH = 7.4): 3.2157197
• Log P: 3.2157197
• 摩尔折射率: 99.026 cm^3
• 极化性: 37.36998 Å^3
• 极化表面积: 53.51 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: 2.03
• LOG S: -3.54
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4