3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide

• ChemBase ID: 502810
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(nnc(o1)CCC(=O)NC1CCN(c2cc(ccc2)C)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NC1CCN(CC1)c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-18-7-6-10-21(17-18)29-15-13-20(14-16-29)26-22(30)11-12-23-27-28-25(32-23)24(31-2)19-8-4-3-5-9-19/h3-10,17,20,24H,11-16H2,1-2H3,(H,26,30)
• InChIKey: XDVBAGAHSDUUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide
• Synonyms: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3504453
• LogD (pH = 7.4): 2.631006
• Log P: 2.6360667
• Molar Refractivity: 125.2793 cm^3
• Polarizability: 47.108128 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -6.29
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7