1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 501208
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N4O3/c28-17-22-7-6-21(30-22)16-26-12-8-20(9-13-26)27-11-3-4-18(15-27)23(29)25-14-19-5-1-2-10-24-19/h1-2,5-7,10,18,20,28H,3-4,8-9,11-17H2,(H,25,29)
• InChIKey: UOEUYIAUMVZHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-{[5-(hydroxymethyl)-2-furyl]methyl}-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.060682
• LogD (pH = 7.4): -2.2168636
• Log P: 0.38837084
• Molar Refractivity: 116.0164 cm^3
• Polarizability: 45.08632 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.11
• LOG S: -2.12
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 7