1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase ID: 395210
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C)O)C
• InChI: InChI=1S/C22H30N2O4/c1-14(2)21(25)17-7-9-24(10-8-17)22(26)20-12-19(28-23-20)13-27-18-6-5-15(3)16(4)11-18/h5-6,11-12,14,17,21,25H,7-10,13H2,1-4H3
• InChIKey: VEOIZPVSGPXDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC Traditional name: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• Synonyms: 1-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6180103
• LogD (pH = 7.4): 3.6180103
• Log P: 3.6180103
• Molar Refractivity: 108.9922 cm^3
• Polarizability: 41.270496 Å^3
• Polar Surface Area: 75.8 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: 2.7
• LOG S: -5.39
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5