N-benzyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 679804
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-19-9-10-23(29-19)18-26-14-11-22(12-15-26)27-13-5-8-21(17-27)24(28)25-16-20-6-3-2-4-7-20/h2-4,6-7,9-10,21-22H,5,8,11-18H2,1H3,(H,25,28)
• InChIKey: NPGCCFSSLYEVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.747799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1404798
• LogD (pH = 7.4): -0.14700636
• Log P: 2.5714815
• Molar Refractivity: 117.1518 cm^3
• Polarizability: 45.29715 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -3.64
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6