(3S,4R)-1-(2-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol

• ChemBase ID: 752353
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C17H22N4O/c1-17(22)8-10-21(15-7-9-19-16(18)20-15)12-14(17)11-13-5-3-2-4-6-13/h2-7,9,14,22H,8,10-12H2,1H3,(H2,18,19,20)/t14-,17+/m0/s1
• InChIKey: MDDXTNDEGHBPKD-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2-aminopyrimidin-4-yl)-3-benzyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(2-amino-4-pyrimidinyl)-3-benzyl-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94272953
• LogD (pH = 7.4): 2.0113072
• Log P: 2.2584293
• Molar Refractivity: 89.5857 cm^3
• Polarizability: 33.1117 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: 2.39
• LOG S: -3.42
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3