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

• ChemBase编号: 723335
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)CN(Cc2sc(nc2CC)C)CC1)c1c(OC)cccc1
• Canonical SMILES: CCc1nc(sc1CN1CCN(C(=O)C1)c1ccccc1OC)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-14-17(24-13(2)19-14)11-20-9-10-21(18(22)12-20)15-7-5-6-8-16(15)23-3/h5-8H,4,9-12H2,1-3H3
• InChIKey: YFAQWXWILUCFBP-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-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.485
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.667064
• LogD (pH = 7.4): 2.098478
• Log P: 2.1080005
• 摩尔折射率: 95.2243 cm^3
• 极化性: 36.783005 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: 2.74
• LOG S: -4.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5