N,2,2,6,6-pentamethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 865024
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(c(nc[nH]1)C)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H28N4/c1-11-13(17-10-16-11)9-19(6)12-7-14(2,3)18-15(4,5)8-12/h10,12,18H,7-9H2,1-6H3,(H,16,17)
• InChIKey: QQNLGUUASZXDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.055843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1539683
• LogD (pH = 7.4): -2.2873046
• Log P: 0.88560545
• 摩尔折射率: 80.2949 cm^3
• 极化性: 31.499622 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.58
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3