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

• ChemBase编号: 576194
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1nc(cn1CC1CN(C(=O)C(C)C)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-4-5-8-15-12-20(18-17-15)11-14-7-6-9-19(10-14)16(21)13(2)3/h12-14H,4-11H2,1-3H3
• InChIKey: RMFGIJINOGLGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-isobutyrylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7406483
• LogD (pH = 7.4): 2.7406533
• Log P: 2.7406535
• 摩尔折射率: 95.3817 cm^3
• 极化性: 32.444843 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6