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

• ChemBase ID: 573072
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: o1c(nnc1CCC)NCCC1CN(CCC1)C
• Canonical SMILES: CCCc1nnc(o1)NCCC1CCCN(C1)C
• InChI: InChI=1S/C13H24N4O/c1-3-5-12-15-16-13(18-12)14-8-7-11-6-4-9-17(2)10-11/h11H,3-10H2,1-2H3,(H,14,16)
• InChIKey: HGYQMYWICPBXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0612974
• LogD (pH = 7.4): -0.74152523
• Log P: 1.3118584
• Molar Refractivity: 75.1894 cm^3
• Polarizability: 27.556534 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -1.64
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6