4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 700621
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O2S/c1-3-18-17-19-12(2)15(24-17)16(23)20-9-10-21(14(22)11-20)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,18,19)
• InChIKey: FCSXKZTVFAKTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.253184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.312324
• LogD (pH = 7.4): 1.3125007
• Log P: 1.312503
• 摩尔折射率: 94.4383 cm^3
• 极化性: 34.998985 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4