(3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 419657
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(n(cnc1)C1CCCC1)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-15(20)6-7-17(10-14(15)19)9-13-8-16-11-18(13)12-4-2-3-5-12/h8,11-12,14,19-20H,2-7,9-10H2,1H3/t14-,15+/m0/s1
• InChIKey: PJBLINDHXDILEX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.21
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.02

JChem

• Molar Refractivity: 78.2025 cm^3
• Polarizability: 30.470644 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.479684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5173807
• LogD (pH = 7.4): -0.09970719
• Log P: 0.2028932