N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 595623
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: o1c(nnc1NCCN1CCN(Cc2ccccc2)CC1)C1CC1
• Canonical SMILES: C(Nc1nnc(o1)C1CC1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-2-4-15(5-3-1)14-23-12-10-22(11-13-23)9-8-19-18-21-20-17(24-18)16-6-7-16/h1-5,16H,6-14H2,(H,19,21)
• InChIKey: NGCPFDLUXCAIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0410407
• LogD (pH = 7.4): 0.7329701
• Log P: 1.6048118
• Molar Refractivity: 97.1724 cm^3
• Polarizability: 36.097717 Å^3
• Polar Surface Area: 57.43 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: 0.58
• LOG S: -1.87
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 7