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

• ChemBase编号: 681999
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-13-16(25-12-19-13)7-8-17(22)20-9-10-21(18(23)11-20)14-3-5-15(24-2)6-4-14/h3-6,12H,7-11H2,1-2H3
• InChIKey: DVKYRMDFPHCJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30849
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0653964
• LogD (pH = 7.4): 1.0657256
• Log P: 1.0657297
• 摩尔折射率: 95.2922 cm^3
• 极化性: 36.582035 Å^3
• 极化表面积: 62.74 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: 1.17
• LOG S: -2.82
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5