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

• ChemBase ID: 742376
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(CC(C(=O)NCc2occc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccco1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-15-21-4-2-14-28-21)19-3-1-11-26(17-19)20-7-12-25(13-8-20)16-18-5-9-23-10-6-18/h2,4-6,9-10,14,19-20H,1,3,7-8,11-13,15-17H2,(H,24,27)
• InChIKey: HMENXBWBCFVHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5121384
• LogD (pH = 7.4): -1.5243604
• Log P: 1.1542476
• Molar Refractivity: 109.8452 cm^3
• Polarizability: 42.625492 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