N-[2-(furan-2-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 508382
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(CC(C(=O)NCCc2occc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1ccco1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-11-7-22-6-3-15-29-22)20-5-2-12-27(18-20)21-8-13-26(14-9-21)17-19-4-1-10-24-16-19/h1,3-4,6,10,15-16,20-21H,2,5,7-9,11-14,17-18H2,(H,25,28)
• InChIKey: HXRRIPPUOGGUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3683078
• LogD (pH = 7.4): -1.5028088
• Log P: 1.2142073
• Molar Refractivity: 114.7106 cm^3
• Polarizability: 44.46929 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.04
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7