(3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

• ChemBase ID: 845246
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(nc1)COC)(O)C)Cc1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H27N3O2/c1-20(24)8-9-23(13-17-11-21-19(15-25-2)22-12-17)14-18(20)10-16-6-4-3-5-7-16/h3-7,11-12,18,24H,8-10,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: OZVDBWXVJKOPFU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81961584
• LogD (pH = 7.4): 0.969972
• Log P: 1.8123344
• Molar Refractivity: 99.8177 cm^3
• Polarizability: 38.5758 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -1.62
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6