(3S,4R)-1-(6-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol

• ChemBase ID: 551039
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(c2cc(ncn2)N)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C17H22N4O/c1-17(22)7-8-21(16-10-15(18)19-12-20-16)11-14(17)9-13-5-3-2-4-6-13/h2-6,10,12,14,22H,7-9,11H2,1H3,(H2,18,19,20)/t14-,17+/m0/s1
• InChIKey: VOMOLXXXNZGIEI-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(6-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(6-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(6-amino-4-pyrimidinyl)-3-benzyl-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6371575
• LogD (pH = 7.4): 1.9580959
• Log P: 2.1741009
• Molar Refractivity: 89.9532 cm^3
• Polarizability: 33.10761 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.39
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3