N-[(5-methylfuran-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 626202
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-18-6-7-22(29-18)15-25-23(28)20-5-3-11-27(17-20)21-8-12-26(13-9-21)16-19-4-2-10-24-14-19/h2,4,6-7,10,14,20-21H,3,5,8-9,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: FPMVORUADNNPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2244732
• LogD (pH = 7.4): -1.3098816
• Log P: 1.3538089
• Molar Refractivity: 114.9949 cm^3
• Polarizability: 44.39143 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: 1.54
• LOG S: -2.11
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6