1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 496062
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cocc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-14-18-3-1-8-23-13-18)20-4-2-9-26(16-20)21-5-10-25(11-6-21)15-19-7-12-28-17-19/h1,3,7-8,12-13,17,20-21H,2,4-6,9-11,14-16H2,(H,24,27)
• InChIKey: NXVAORJKCLSEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-furylmethyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.395107
• LogD (pH = 7.4): -1.4459955
• Log P: 1.2342465
• Molar Refractivity: 109.9677 cm^3
• Polarizability: 42.62497 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -1.61
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6