N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine

• ChemBase ID: 441872
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(onc1C)C)CNC1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)NCc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O/c1-13-6-5-7-19(14(13)2)22-10-8-17(9-11-22)20-12-18-15(3)21-23-16(18)4/h5-7,17,20H,8-12H2,1-4H3
• InChIKey: ROPFYBDQMRODHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15773833
• LogD (pH = 7.4): 1.7407676
• Log P: 3.1718407
• Molar Refractivity: 96.5212 cm^3
• Polarizability: 35.946186 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.08
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 4