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

• ChemBase ID: 563557
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-11-25-12-9-18(10-13-25)22-19(26)7-8-20-23-24-21(27-20)15-17-6-4-5-16(2)14-17/h4-6,14,18H,3,7-13,15H2,1-2H3,(H,22,26)
• InChIKey: OLDFQWHXIHCOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5695814
• LogD (pH = 7.4): -0.04781456
• Log P: 1.6963089
• Molar Refractivity: 107.964 cm^3
• Polarizability: 40.816364 Å^3
• Polar Surface Area: 71.26 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: 0.54
• LOG S: -4.12
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6