1-(4-methoxyphenyl)-3-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 832828
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(nns1)C(C)C)CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-16(25-20-19-17)11-21-9-10-22(18(23)13(21)3)14-5-7-15(24-4)8-6-14/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: UTCADITXUWCLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.566023
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8578777
• LogD (pH = 7.4): 3.0240424
• Log P: 3.026631
• 摩尔折射率: 98.9416 cm^3
• 极化性: 37.868664 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5