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

• ChemBase ID: 840039
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6263588
• LogD (pH = 7.4): 0.9478175
• Log P: 1.2260972
• Molar Refractivity: 86.8966 cm^3
• Polarizability: 33.70735 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -0.7
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4