3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 749981
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1c(CN2CCCCC2)cccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccccc1CN1CCCCC1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)13-19-23-20(28-24-19)15-25(3)21(27)22-18-10-6-5-9-17(18)14-26-11-7-4-8-12-26/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H,22,27)
• InChIKey: LLJNPVJCKUQTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.931918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0111724
• LogD (pH = 7.4): 2.799374
• Log P: 3.833091
• 摩尔折射率: 113.0324 cm^3
• 极化性: 42.01956 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7