(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 469498
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1c(occ1CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)19-20-14(10-23-19)8-21-6-5-15(16(22)9-21)13-3-4-17-18(7-13)25-11-24-17/h3-4,7,10,12,15-16,22H,5-6,8-9,11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ADCPJGDZLQBXEK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7600781
• LogD (pH = 7.4): 2.0754309
• Log P: 2.2020655
• Molar Refractivity: 92.267 cm^3
• Polarizability: 36.21539 Å^3
• Polar Surface Area: 67.96 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: 1.33
• LOG S: -1.84
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 4