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

• ChemBase ID: 432492
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: n1nc(oc1CCC(=O)NCC1CN(C(C)C)CCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C24H36N4O2/c1-19(2)28-16-8-12-21(18-28)17-25-22(29)14-15-24-27-26-23(30-24)13-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,19,21H,6-8,11-18H2,1-2H3,(H,25,29)
• InChIKey: QYEKTTLOOHVOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46556437
• LogD (pH = 7.4): 0.8395951
• Log P: 2.9128036
• Molar Refractivity: 121.3398 cm^3
• Polarizability: 46.345 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -5.17
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 10