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

• ChemBase编号: 840039
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H27N3O2/c21-12-15-6-7-20(11-16(15)22)10-13-8-18-17(19-9-13)14-4-2-1-3-5-14/h8-9,14-16,21-22H,1-7,10-12H2/t15-,16-/m1/s1
• InChIKey: HIWQINHPFLQGEM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6263588
• LogD (pH = 7.4): 0.9478175
• Log P: 1.2260972
• 摩尔折射率: 86.8966 cm^3
• 极化性: 33.70735 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.7
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4