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

• ChemBase ID: 518326
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(CC(C(=O)NCc2cocc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1cocc1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-14-19-7-13-28-17-19)20-2-1-10-26(16-20)21-5-11-25(12-6-21)15-18-3-8-23-9-4-18/h3-4,7-9,13,17,20-21H,1-2,5-6,10-12,14-16H2,(H,24,27)
• InChIKey: WTWNMHOPYUPIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4349437
• LogD (pH = 7.4): -1.4760165
• Log P: 1.2342465
• Molar Refractivity: 109.9677 cm^3
• Polarizability: 42.624718 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