(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-3-ol

• ChemBase ID: 836310
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(ocn1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C19H22N2O5/c1-11(2)18-17(20-9-24-18)19(23)21-6-5-13(14(22)8-21)12-3-4-15-16(7-12)26-10-25-15/h3-4,7,9,11,13-14,22H,5-6,8,10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: OHCBBMVWUBIVQB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5835092
• LogD (pH = 7.4): 1.5835092
• Log P: 1.5835093
• Molar Refractivity: 93.2495 cm^3
• Polarizability: 35.82724 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -2.78
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3