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

• ChemBase编号: 723788
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CN(C(=O)CCc2nc(sc2)N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N4O2S/c1-12-7-13(2)9-15(8-12)22-6-5-21(10-17(22)24)16(23)4-3-14-11-25-18(19)20-14/h7-9,11H,3-6,10H2,1-2H3,(H2,19,20)
• InChIKey: IDJWAWIWMQNHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6545548
• LogD (pH = 7.4): 1.7148451
• Log P: 1.7156742
• 摩尔折射率: 98.1317 cm^3
• 极化性: 36.955105 Å^3
• 极化表面积: 79.53 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: 1.76
• LOG S: -3.32
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4