{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 449570
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(nc(nn1C)C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(nn1C)C)CC=C(C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)6-8-16(12-21)7-5-9-20(11-16)10-15-17-14(3)18-19(15)4/h6,21H,5,7-12H2,1-4H3
• InChIKey: KPYMGQKBTGIAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42143604
• LogD (pH = 7.4): 1.7123402
• Log P: 1.8302176
• 摩尔折射率: 98.6176 cm^3
• 极化性: 33.04838 Å^3
• 极化表面积: 54.18 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: 1.98
• LOG S: -2.02
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5