N-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 404725
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: o1c(nnc1CNC1CCN(c2cc(n3nccc3)ccc2)CC1)SCC
• Canonical SMILES: CCSc1nnc(o1)CNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N6OS/c1-2-27-19-23-22-18(26-19)14-20-15-7-11-24(12-8-15)16-5-3-6-17(13-16)25-10-4-9-21-25/h3-6,9-10,13,15,20H,2,7-8,11-12,14H2,1H3
• InChIKey: VQVPAPGEIAHOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-{[5-(ethylthio)-1,3,4-oxadiazol-2-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4609471
• LogD (pH = 7.4): 1.9491929
• Log P: 2.1554427
• Molar Refractivity: 110.8999 cm^3
• Polarizability: 41.8597 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.4
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 7