4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 596669
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(=O)N(CCN(C1C)Cc1sc(nc1CC)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1nc(sc1CN1CCN(C(=O)C1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H25N3O2S/c1-5-17-18(25-14(3)20-17)12-21-10-11-22(19(23)13(21)2)15-6-8-16(24-4)9-7-15/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: XNZJMRBFOVYBPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9052919
• LogD (pH = 7.4): 2.650689
• Log P: 2.6767647
• 摩尔折射率: 99.7182 cm^3
• 极化性: 38.619293 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5