1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 864829
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(c4occc4)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H35N3O2/c30-26(29-13-3-4-14-29)21-9-17-28(18-10-21)23-11-15-27(16-12-23)20-22-6-1-2-7-24(22)25-8-5-19-31-25/h1-2,5-8,19,21,23H,3-4,9-18,20H2
• InChIKey: WQUIOQYZRSVUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[2-(2-furyl)benzyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3219929
• LogD (pH = 7.4): 0.16641304
• Log P: 2.7682383
• Molar Refractivity: 125.1174 cm^3
• Polarizability: 49.71431 Å^3
• Polar Surface Area: 39.93 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: 2.04
• LOG S: -2.62
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5