3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}propanamide

• ChemBase ID: 691449
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)27-14-12-19(13-15-27)16-24-21(28)9-11-23-26-25-22(30-23)10-6-18-4-7-20(29-3)8-5-18/h4-5,7-8,17,19H,6,9-16H2,1-3H3,(H,24,28)
• InChIKey: NFELPCIZFTUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}propanamide
• IUPAC Traditional name: N-[(1-isopropylpiperidin-4-yl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-[(1-isopropyl-4-piperidinyl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.370902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5939723
• LogD (pH = 7.4): -0.430506
• Log P: 1.8244383
• Molar Refractivity: 118.6998 cm^3
• Polarizability: 45.184196 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -4.21
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8