1-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 371750
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(oc2c(c1)cccc2)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H31N3O2/c1-29-23-10-8-21(9-11-23)27-13-15-28(16-14-27)22-6-4-12-26(18-22)19-24-17-20-5-2-3-7-25(20)30-24/h2-3,5,7-11,17,22H,4,6,12-16,18-19H2,1H3
• InChIKey: GFEFCLVDRRCTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 121.5614 cm^3
• Polarizability: 48.00973 Å^3
• Polar Surface Area: 32.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.723112
• LogD (pH = 7.4): 2.3513076
• Log P: 4.0585446

供应商提供(Chembridge)

• Polar Surface Area: 32.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.35
• LOG S: -3.41