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

• ChemBase ID: 821732
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1(c2nccs2)c(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H24N4O2S/c22-16-13-19(6-3-15(16)20-7-9-23-10-8-20)12-14-2-1-5-21(14)17-18-4-11-24-17/h1-2,4-5,11,15-16,22H,3,6-10,12-13H2/t15-,16-/m1/s1
• InChIKey: SQSFRKVAYQNUFV-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7173246
• LogD (pH = 7.4): 0.44352752
• Log P: 1.2572161
• Molar Refractivity: 104.535 cm^3
• Polarizability: 36.752796 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -0.82
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4