(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 554976
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H32N4O2/c1-13(2)9-14-10-15(20-19-14)11-21-6-5-17(18(24)12-21)22-7-3-16(23)4-8-22/h10,13,16-18,23-24H,3-9,11-12H2,1-2H3,(H,19,20)/t17-,18-/m1/s1
• InChIKey: PTUGEEGINKVWSH-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956226
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0648966
• LogD (pH = 7.4): -1.4184023
• Log P: 0.408541
• Molar Refractivity: 96.8617 cm^3
• Polarizability: 37.51311 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.5
• LOG S: -1.66
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4