(3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol

• ChemBase ID: 547344
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H25N3O/c1-14-15(2)20-13-21-18(14)22-10-9-19(3,23)17(12-22)11-16-7-5-4-6-8-16/h4-8,13,17,23H,9-12H2,1-3H3/t17-,19+/m0/s1
• InChIKey: QJOZXZSUAGNNLH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(5,6-dimethyl-4-pyrimidinyl)-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.580577
• LogD (pH = 7.4): 3.0424798
• Log P: 3.053361
• Molar Refractivity: 94.572 cm^3
• Polarizability: 35.50516 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.2
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3