(3S,4R)-3-benzyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 638625
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H25N3O/c1-14-17(20-13-19-14)12-21-9-8-18(2,22)16(11-21)10-15-6-4-3-5-7-15/h3-7,13,16,22H,8-12H2,1-2H3,(H,19,20)/t16-,18+/m0/s1
• InChIKey: QYYUFFYCXSWNIX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5300453
• LogD (pH = 7.4): 0.34555444
• Log P: 1.5038763
• Molar Refractivity: 89.4994 cm^3
• Polarizability: 34.580498 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -1.75
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4