(3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 678195
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-17-8-11-24(14-20(17)27)12-18-13-25(19-4-2-1-3-5-19)23-21(18)16-6-9-22-10-7-16/h1-7,9-10,13,17,20,26-27H,8,11-12,14-15H2/t17-,20+/m1/s1
• InChIKey: OVFURKPTXODUHU-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-{[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0982703
• LogD (pH = 7.4): 0.6785815
• Log P: 1.5611778
• Molar Refractivity: 105.3747 cm^3
• Polarizability: 42.411777 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -1.67
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5