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

• ChemBase编号: 606654
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H20ClN3O2S/c1-12-9-22(15-5-3-4-14(19)8-15)18(24)10-21(12)17(23)7-6-16-13(2)20-11-25-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3
• InChIKey: JGBZHERGIUOSDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288027
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2436874
• LogD (pH = 7.4): 2.2440164
• Log P: 2.2440207
• 摩尔折射率: 98.0526 cm^3
• 极化性: 37.785275 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: 2.57
• LOG S: -4.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4