(3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 409439
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n1c(oc(c1CN1C[C@H]([C@H](N2CCOCC2)CC1)O)C)c1sccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H25N3O3S/c1-13-14(19-18(24-13)17-3-2-10-25-17)11-20-5-4-15(16(22)12-20)21-6-8-23-9-7-21/h2-3,10,15-16,22H,4-9,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: VIUXWMGEHMZTDN-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3343561
• LogD (pH = 7.4): 0.5467851
• Log P: 1.0574964
• Molar Refractivity: 107.5518 cm^3
• Polarizability: 38.360893 Å^3
• Polar Surface Area: 61.97 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: 1.67
• LOG S: -1.49
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 4