3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(piperidin-1-yl)cyclohexyl]methyl}urea

• ChemBase编号: 377828
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c(NC(=O)NCC2(N3CCCCC3)CCCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C16H27N5OS/c1-13-18-15(23-20-13)19-14(22)17-12-16(8-4-2-5-9-16)21-10-6-3-7-11-21/h2-12H2,1H3,(H2,17,18,19,20,22)
• InChIKey: ROAMRNLYARBDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(piperidin-1-yl)cyclohexyl]methyl}urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[1-(piperidin-1-yl)cyclohexyl]methyl}urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[(1-piperidin-1-ylcyclohexyl)methyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 0.960961
• Log P: 2.6956499
• 摩尔折射率: 94.6787 cm^3
• 极化性: 35.3899 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.333997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48371932

Provided by Chembridge

• Log P: 3.82
• LOG S: -4.92
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2