{4-[(3-methoxyphenyl)methyl]-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}methanol

• ChemBase ID: 721622
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C1(C(=O)N2CCC(Cc3cc(OC)ccc3)(CC2)CO)ON=C(C1)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1ON=C(C1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-15(2)18-12-19(27-22-18)20(25)23-9-7-21(14-24,8-10-23)13-16-5-4-6-17(11-16)26-3/h4-6,11,15,19,24H,7-10,12-14H2,1-3H3
• InChIKey: UPWCUPPZODKTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-methoxyphenyl)methyl]-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}methanol
• IUPAC Traditional name: [1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.573816
• LogD (pH = 7.4): 2.5831752
• Log P: 2.5832958
• Molar Refractivity: 103.3856 cm^3
• Polarizability: 40.351307 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -2.71
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4