1-(3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one

• ChemBase编号: 357628
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(nnn(c1)CC1CN(C(=O)C(CC)(C)C)CCC1)C(N)(C)C
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)(C)C
• InChI: InChI=1S/C17H31N5O/c1-6-16(2,3)15(23)21-9-7-8-13(10-21)11-22-12-14(19-20-22)17(4,5)18/h12-13H,6-11,18H2,1-5H3
• InChIKey: AFNWJRDVZLKZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one
• IUPAC传统名: 1-(3-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2,2-dimethylbutan-1-one
• 别名: 2-(1-{[1-(2,2-dimethylbutanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59074175
• LogD (pH = 7.4): 0.88767654
• Log P: 2.2289636
• 摩尔折射率: 103.2217 cm^3
• 极化性: 35.885292 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5