(2R)-2-amino-2-[1-(1-methylpiperidin-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 461305
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CCOCC1)[C@@H](N)CO
• Canonical SMILES: OC[C@@H](c1nc(nn1C1CCN(CC1)C)C1CCOCC1)N
• InChI: InChI=1S/C15H27N5O2/c1-19-6-2-12(3-7-19)20-15(13(16)10-21)17-14(18-20)11-4-8-22-9-5-11/h11-13,21H,2-10,16H2,1H3/t13-/m0/s1
• InChIKey: OQTPZNVEXIVTOX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-[1-(1-methylpiperidin-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: (2R)-2-amino-2-[2-(1-methylpiperidin-4-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethanol
• 别名: (2R)-2-amino-2-[1-(1-methylpiperidin-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.828407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.791953
• LogD (pH = 7.4): -2.3618066
• Log P: -0.6951519
• 摩尔折射率: 96.7997 cm^3
• 极化性: 32.96052 Å^3
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -0.17
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4