(3S,4S)-4-(3-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 791990
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: n1(c2nccs2)c(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)ccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H23N3O2S/c1-25-17-6-2-4-15(12-17)18-7-10-22(14-19(18)24)13-16-5-3-9-23(16)20-21-8-11-26-20/h2-6,8-9,11-12,18-19,24H,7,10,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: QZWUCALGIKDQSU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7597992
• LogD (pH = 7.4): 2.5271096
• Log P: 3.255773
• Molar Refractivity: 113.4456 cm^3
• Polarizability: 39.911987 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.4
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5