4-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine

• ChemBase ID: 522423
• Molecular Formular: C23H21N3O
• Molecular Mass: 355.43234
• Monoisotopic Mass: 355.16846231
• SMILES: c1(oc2c(c1)cccc2)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H21N3O/c1-2-4-23-19(3-1)13-21(27-23)16-26-12-8-20(15-26)18-7-11-25-22(14-18)17-5-9-24-10-6-17/h1-7,9-11,13-14,20H,8,12,15-16H2
• InChIKey: KSXDUZCJBWHKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• Synonyms: 4-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05971733
• LogD (pH = 7.4): 1.3624306
• Log P: 3.4960723
• Molar Refractivity: 105.8773 cm^3
• Polarizability: 43.50256 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -4.15
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4