N-(1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 352466
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: o1c(cc2c1cccc2)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H23FN2O/c22-20-9-3-1-7-17(20)14-24-11-5-8-18(15-24)23-13-19-12-16-6-2-4-10-21(16)25-19/h1-4,6-7,9-10,12,18,23H,5,8,11,13-15H2
• InChIKey: QLRVVIILPGOPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-(1-benzofuran-2-ylmethyl)-1-(2-fluorobenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8732932
• LogD (pH = 7.4): 2.6454372
• Log P: 3.9621034
• Molar Refractivity: 98.0839 cm^3
• Polarizability: 39.18115 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.9
• LOG S: -3.27
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5