3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea

• ChemBase编号: 773344
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: s1c(nnc1NC(=O)NC1CNCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NC1CCCNC1
• InChI: InChI=1S/C15H19N5OS/c1-10-5-2-3-7-12(10)13-19-20-15(22-13)18-14(21)17-11-6-4-8-16-9-11/h2-3,5,7,11,16H,4,6,8-9H2,1H3,(H2,17,18,20,21)
• InChIKey: ZREJRTOZGJWACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea
• IUPAC传统名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea
• 别名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N'-piperidin-3-ylurea

理论计算性质

JChem

• Acid pKa: 10.379197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97536653
• LogD (pH = 7.4): 0.107542925
• Log P: 1.9147964
• 摩尔折射率: 99.3773 cm^3
• 极化性: 33.485653 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3