1-(1-benzofuran-2-ylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 503913
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(oc2c(c1)cccc2)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-16-21-10-13-22(16)12-9-18-7-4-5-11-23(18)15-19-14-17-6-2-3-8-20(17)24-19/h2-3,6,8,10,13-14,18H,4-5,7,9,11-12,15H2,1H3
• InChIKey: QFLWSCNSHWETHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2011931
• LogD (pH = 7.4): 0.87695694
• Log P: 2.9938517
• Molar Refractivity: 96.3781 cm^3
• Polarizability: 38.360596 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.21
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5