(3R,4R)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 857800
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C16H26N4O/c17-14-6-7-20(11-15(14)21)10-12-8-18-16(19-9-12)13-4-2-1-3-5-13/h8-9,13-15,21H,1-7,10-11,17H2/t14-,15-/m1/s1
• InChIKey: AHXRQOHZYMHLDY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0739377
• LogD (pH = 7.4): -1.3896338
• Log P: 0.9926348
• 摩尔折射率: 83.5705 cm^3
• 极化性: 32.77053 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 0.25
• LOG S: -0.52
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3