3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-4-ylmethyl)urea

• ChemBase编号: 683601
• 分子式: C10H17N5OS
• 平均质量: 255.33988
• 单一同位素质量: 255.11538119
• SMILES: c1(sc(nn1)C)NC(=O)NCC1CCNCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCC1CCNCC1
• InChI: InChI=1S/C10H17N5OS/c1-7-14-15-10(17-7)13-9(16)12-6-8-2-4-11-5-3-8/h8,11H,2-6H2,1H3,(H2,12,13,15,16)
• InChIKey: QHWSEBRPEFSVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-4-ylmethyl)urea
• IUPAC传统名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-4-ylmethyl)urea
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(piperidin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.52864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4331021
• LogD (pH = 7.4): -2.7601016
• Log P: -0.68230355
• 摩尔折射率: 68.714 cm^3
• 极化性: 25.115768 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: 0.42
• LOG S: -1.42
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3