1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 429387
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(ccc2)C)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C26H32N2O4/c1-18-8-5-10-21(14-18)31-17-20-9-7-13-28(15-20)16-23-19(2)32-26(27-23)22-11-6-12-24(29-3)25(22)30-4/h5-6,8,10-12,14,20H,7,9,13,15-17H2,1-4H3
• InChIKey: XQUVXWJYLDLEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2188854
• LogD (pH = 7.4): 3.9540231
• Log P: 4.514785
• Molar Refractivity: 135.7102 cm^3
• Polarizability: 49.114365 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.19
• LOG S: -5.08
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 6