(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 594942
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C18H32N4O2/c1-2-3-4-18-19-11-14(20-18)12-21-8-7-16(17(24)13-21)22-9-5-15(23)6-10-22/h11,15-17,23-24H,2-10,12-13H2,1H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: NBLKXHHHGXMXMZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(2-butyl-1H-imidazol-4-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234167
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.009008
• LogD (pH = 7.4): -1.6434996
• Log P: 0.2449534
• Molar Refractivity: 95.5754 cm^3
• Polarizability: 37.52079 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.36
• LOG S: -1.63
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4