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

• ChemBase编号: 791987
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O2S/c1-3-5-16-20-15(11-25-16)18(24)21-10-17(23)22(9-12(21)2)14-7-4-6-13(19)8-14/h4,6-8,11-12H,3,5,9-10H2,1-2H3
• InChIKey: IXAYZDSGPMXPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275151
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2094944
• LogD (pH = 7.4): 3.2094965
• Log P: 3.2094967
• 摩尔折射率: 98.1672 cm^3
• 极化性: 37.59319 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: 2.32
• LOG S: -3.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4