1-(cyclopropylmethyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase ID: 332870
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCN(CC3CC3)CC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17-20-18(24-21-17)15-5-6-16(19-11-15)23-9-7-22(8-10-23)12-14-3-4-14/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3
• InChIKey: AIPBFDNJQMPVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• Synonyms: 1-(cyclopropylmethyl)-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1511947
• LogD (pH = 7.4): 2.9406874
• Log P: 3.718424
• Molar Refractivity: 106.1788 cm^3
• Polarizability: 36.202515 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4