(3R,4R)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol

• ChemBase ID: 828308
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H19N3O4/c19-9-11-3-5-18(8-13(11)20)15(21)14-2-1-12(22-14)7-17-6-4-16-10-17/h1-2,4,6,10-11,13,19-20H,3,5,7-9H2/t11-,13+/m1/s1
• InChIKey: QKSSTAJMTNZLBD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6996973
• LogD (pH = 7.4): -1.2351124
• Log P: -1.1735214
• Molar Refractivity: 79.4673 cm^3
• Polarizability: 29.862843 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.74
• LOG S: -1.25
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4