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

• ChemBase编号: 555975
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCC1CCNCC1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCC1CCNCC1
• InChI: InChI=1S/C16H21N5OS/c1-11-2-4-13(5-3-11)14-20-21-16(23-14)19-15(22)18-10-12-6-8-17-9-7-12/h2-5,12,17H,6-10H2,1H3,(H2,18,19,21,22)
• InChIKey: HNFONLZPJJPKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.017947
• LogD (pH = 7.4): -0.3445458
• Log P: 1.7244048
• 摩尔折射率: 104.4161 cm^3
• 极化性: 35.3227 Å^3
• 极化表面积: 78.94 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: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.77
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 4