1-(3-chlorophenyl)-4-(dimethyl-1,3-thiazole-5-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 638111
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)c(nc(s1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H18ClN3O2S/c1-10-8-21(14-6-4-5-13(18)7-14)15(22)9-20(10)17(23)16-11(2)19-12(3)24-16/h4-7,10H,8-9H2,1-3H3
• InChIKey: IBZRCKIZUSGEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276006
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9422641
• LogD (pH = 7.4): 1.9423503
• Log P: 1.9423513
• 摩尔折射率: 93.6869 cm^3
• 极化性: 35.686848 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2