1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 844519
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2cnccc2)CC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-24-16-19-12-17(5-6-20(19)25-2)14-22-8-10-23(11-9-22)15-18-4-3-7-21-13-18/h3-7,12-13H,8-11,14-16H2,1-2H3
• InChIKey: YBZAITGTWPRQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22261204
• LogD (pH = 7.4): 1.4924
• Log P: 1.9866683
• Molar Refractivity: 101.1368 cm^3
• Polarizability: 39.286724 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: 0.1
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7