1-{6-[3-(propan-2-yloxy)phenyl]pyridin-2-yl}piperazine

• ChemBase ID: 380749
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(N2CCNCC2)cccc1c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)c1cccc(n1)N1CCNCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)22-16-6-3-5-15(13-16)17-7-4-8-18(20-17)21-11-9-19-10-12-21/h3-8,13-14,19H,9-12H2,1-2H3
• InChIKey: ASBNHEDHOQIORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(propan-2-yloxy)phenyl]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-[6-(3-isopropoxyphenyl)pyridin-2-yl]piperazine
• Synonyms: 1-[6-(3-isopropoxyphenyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5957337
• LogD (pH = 7.4): 2.1713169
• Log P: 3.5709338
• Molar Refractivity: 89.7934 cm^3
• Polarizability: 35.93807 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -2.7
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4