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

• ChemBase编号: 324932
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(n(nc1C1CCOCC1)C1CCN(CC1)C)[C@H](N)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1[C@H](N)C)C1CCOCC1
• InChI: InChI=1S/C15H27N5O/c1-11(16)15-17-14(12-5-9-21-10-6-12)18-20(15)13-3-7-19(2)8-4-13/h11-13H,3-10,16H2,1-2H3/t11-/m1/s1
• InChIKey: NODWSGJJSSGGKG-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2042766
• LogD (pH = 7.4): -1.7217927
• Log P: 0.34657717
• 摩尔折射率: 95.256 cm^3
• 极化性: 32.32236 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.34
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 3