1-[(5-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}thiophen-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 633680
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1c(c2sc(cc2)CN2CC(O)CCC2)ccn1C[C@@H](c1ccccc1)O
• Canonical SMILES: OC1CCCN(C1)Cc1ccc(s1)c1ccn(n1)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C21H25N3O2S/c25-17-7-4-11-23(13-17)14-18-8-9-21(27-18)19-10-12-24(22-19)15-20(26)16-5-2-1-3-6-16/h1-3,5-6,8-10,12,17,20,25-26H,4,7,11,13-15H2/t17?,20-/m0/s1
• InChIKey: XEFJRKMMYYJSPW-OZBJMMHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}thiophen-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 1-[(5-{1-[(2R)-2-hydroxy-2-phenylethyl]pyrazol-3-yl}thiophen-2-yl)methyl]piperidin-3-ol
• Synonyms: 1-[(5-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}-2-thienyl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22161861
• LogD (pH = 7.4): 1.9588882
• Log P: 3.1547666
• Molar Refractivity: 119.0209 cm^3
• Polarizability: 43.03223 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -3.48
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 6