(3R,4R)-4-(hydroxymethyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 395267
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c20-10-13-4-7-19(9-14(13)21)16(22)12-3-1-2-11(8-12)15-17-5-6-18-15/h1-3,5-6,8,13-14,20-21H,4,7,9-10H2,(H,17,18)/t13-,14+/m1/s1
• InChIKey: FQKQCMCIRMCKBI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.74145854
• LogD (pH = 7.4): -0.1056513
• Log P: -0.07714807
• Molar Refractivity: 92.7912 cm^3
• Polarizability: 31.80839 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.01
• LOG S: -1.84
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3