(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase ID: 622153
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-12-16(11-21-7-3-4-13(9-19)10-21)20-17(22-12)14-5-2-6-15(18)8-14/h2,5-6,8,13H,3-4,7,9-11,19H2,1H3
• InChIKey: MXENNLFRNMQAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• Synonyms: 1-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2663693
• LogD (pH = 7.4): -0.33443123
• Log P: 2.4797175
• Molar Refractivity: 99.945 cm^3
• Polarizability: 35.423733 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.08
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 4