1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 780130
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1c(occ1CN1C[C@H]([C@H](CNC(=O)N(C)C)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N(C)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-22(2)19(25)20-10-15-8-9-23(12-17(15)24)11-16-13-26-18(21-16)14-6-4-3-5-7-14/h3-7,13,15,17,24H,8-12H2,1-2H3,(H,20,25)/t15-,17+/m0/s1
• InChIKey: NGWVZYKORAGRGG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-({(3S*,4S*)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1770494
• LogD (pH = 7.4): 0.31781825
• Log P: 0.533861
• Molar Refractivity: 109.2659 cm^3
• Polarizability: 38.762806 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.79
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5