N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-3-carboxamide

• ChemBase ID: 367815
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)cocc1
• Canonical SMILES: O=C(c1cocc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N3O2/c20-16(13-6-9-21-12-13)18-15-5-3-8-19(11-15)10-14-4-1-2-7-17-14/h1-2,4,6-7,9,12,15H,3,5,8,10-11H2,(H,18,20)
• InChIKey: XDNXPBYRCVWZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-3-carboxamide
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-3-carboxamide
• Synonyms: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28477693
• LogD (pH = 7.4): 1.216213
• Log P: 1.2602893
• Molar Refractivity: 79.7103 cm^3
• Polarizability: 30.572662 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.2
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4