3-(2-methyl-1H-1,3-benzodiazol-6-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea

• ChemBase编号: 625434
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NC1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C18H27N5O/c1-11-19-14-7-6-12(8-15(14)20-11)21-16(24)22-13-9-17(2,3)23-18(4,5)10-13/h6-8,13,23H,9-10H2,1-5H3,(H,19,20)(H2,21,22,24)
• InChIKey: MQUJCRIRQGATIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-6-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• IUPAC传统名: 3-(2-methyl-3H-1,3-benzodiazol-5-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• 别名: N-(2-methyl-1H-benzimidazol-6-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.375952
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.4870925
• LogD (pH = 7.4): -1.2826829
• Log P: 1.5484712
• 摩尔折射率: 96.116 cm^3
• 极化性: 37.957424 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 2