1-(1-{1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 683738
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(Cc2nc(c(nc2C)C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1nc(C)c(nc1C)C)O
• InChI: InChI=1S/C18H28N6O/c1-12(25)9-16-10-24(22-21-16)17-5-7-23(8-6-17)11-18-15(4)19-13(2)14(3)20-18/h10,12,17,25H,5-9,11H2,1-4H3
• InChIKey: LGWQRIYLPHRORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 1-(1-{1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-(1-{1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9578367
• LogD (pH = 7.4): -0.44750267
• Log P: -0.2205433
• 摩尔折射率: 107.7325 cm^3
• 极化性: 37.1959 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.61
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5