N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 496243
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)cc(no1)C(C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-17(2)20-15-21(27-23-20)22(26)24(3)19-12-8-14-25(16-19)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,17,19H,7-8,11-14,16H2,1-3H3
• InChIKey: VZLJDHMETBCSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1194315
• LogD (pH = 7.4): 2.8885353
• Log P: 3.872589
• Molar Refractivity: 109.2411 cm^3
• Polarizability: 41.485893 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -4.16
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6