2-({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 491704
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c1(oc2c(c1)cccc2)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H22N2O2/c1-2-9-20-16(6-1)12-19(24-20)14-22-11-5-8-18(13-22)23-15-17-7-3-4-10-21-17/h1-4,6-7,9-10,12,18H,5,8,11,13-15H2
• InChIKey: SPPTXLODRYQZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15934587
• LogD (pH = 7.4): 1.9226085
• Log P: 3.0006287
• Molar Refractivity: 93.5075 cm^3
• Polarizability: 37.806736 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -1.75
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5