(3S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methoxypiperidin-4-amine

• ChemBase ID: 861947
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-10-15(16(20-24-10)11-5-3-4-6-12(11)18)17(22)21-8-7-13(19)14(9-21)23-2/h3-6,13-14H,7-9,19H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LXKYRQPMOIXUAO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3276515
• LogD (pH = 7.4): -0.23506653
• Log P: 1.636475
• Molar Refractivity: 92.3206 cm^3
• Polarizability: 36.303505 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -2.8
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3