(3S,4R)-3-benzyl-4-methyl-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 741076
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H23N3O2/c1-13-16(20-12-19-13)17(22)21-9-8-18(2,23)15(11-21)10-14-6-4-3-5-7-14/h3-7,12,15,23H,8-11H2,1-2H3,(H,19,20)/t15-,18+/m0/s1
• InChIKey: QNBGBCIDKSIGNT-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72910416
• LogD (pH = 7.4): 0.85836136
• Log P: 0.86047196
• Molar Refractivity: 89.8285 cm^3
• Polarizability: 34.124138 Å^3
• Polar Surface Area: 69.22 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: 1.63
• LOG S: -2.88
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3