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

• ChemBase ID: 406328
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(oc2c(c1)cccc2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H29N3O/c1-2-8-21(9-3-1)26-13-15-27(16-14-26)22-10-6-12-25(18-22)19-23-17-20-7-4-5-11-24(20)28-23/h1-5,7-9,11,17,22H,6,10,12-16,18-19H2
• InChIKey: RBOPLZLSDRYXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8698065
• LogD (pH = 7.4): 2.5007637
• Log P: 4.216216
• Molar Refractivity: 115.0982 cm^3
• Polarizability: 45.52852 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.47
• LOG S: -3.63
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 4