1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethan-1-one

• ChemBase编号: 554004
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1nc(cn1CC1CCN(Cc2c(c(c(cc2C)C)C(=O)C)C)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H31N5O/c1-14-9-15(2)21(17(4)27)16(3)20(14)13-25-7-5-18(6-8-25)11-26-12-19(10-22)23-24-26/h9,12,18H,5-8,10-11,13,22H2,1-4H3
• InChIKey: OJKLHEGUQKORPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethanone
• 别名: 1-{3-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-2,4,6-trimethylphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.418322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7896414
• LogD (pH = 7.4): 0.6408453
• Log P: 2.537262
• 摩尔折射率: 121.6777 cm^3
• 极化性: 41.853622 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.36
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6