4-(2-methoxyphenyl)-2-methyl-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine

• ChemBase编号: 679871
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C18H24N4O2S/c1-4-7-14-17(25-20-19-14)18(23)22-11-10-21(12-13(22)2)15-8-5-6-9-16(15)24-3/h5-6,8-9,13H,4,7,10-12H2,1-3H3
• InChIKey: KETZIMMNUHVWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.265675
• LogD (pH = 7.4): 3.266029
• Log P: 3.2660334
• 摩尔折射率: 100.2619 cm^3
• 极化性: 37.315453 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5