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

• ChemBase ID: 325872
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-9-10-24(30-20)19-27-16-12-23(13-17-27)28-15-5-8-22(18-28)25(29)26-14-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,26,29)
• InChIKey: BSHDCGMGLPAUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.957308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8504725
• LogD (pH = 7.4): 0.15655275
• Log P: 2.8601425
• Molar Refractivity: 121.9068 cm^3
• Polarizability: 47.143032 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -5.1
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7