1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine

• ChemBase ID: 530882
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)N
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C17H23N3OS/c1-12-16(11-20-9-7-14(18)8-10-20)19-17(21-12)13-3-5-15(22-2)6-4-13/h3-6,14H,7-11,18H2,1-2H3
• InChIKey: ARUMAUUAURUAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine
• Synonyms: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2686865
• LogD (pH = 7.4): -0.78682005
• Log P: 2.0017323
• Molar Refractivity: 103.1799 cm^3
• Polarizability: 36.616825 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: 2.81
• LOG S: -2.91
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 4