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

• ChemBase ID: 562153
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: c1([C@H]2[C@@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)O)c(ccs1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C18H27N3OS/c1-12(2)8-14-9-15(20-19-14)10-21-6-4-16(17(22)11-21)18-13(3)5-7-23-18/h5,7,9,12,16-17,22H,4,6,8,10-11H2,1-3H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: DGNCPGQORBXLRI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8585503
• LogD (pH = 7.4): 3.2813778
• Log P: 3.4545121
• Molar Refractivity: 96.6456 cm^3
• Polarizability: 36.807602 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.62
• LOG S: -3.72
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5