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

• ChemBase ID: 827545
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(C2CCN(Cc3oc(cc3)C)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-7-8-24(30-20)19-27-15-12-23(13-16-27)28-17-10-22(11-18-28)25(29)26-14-9-21-5-3-2-4-6-21/h2-8,22-23H,9-19H2,1H3,(H,26,29)
• InChIKey: MPOHGQGGTFVVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.009195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9671571
• LogD (pH = 7.4): 0.23650984
• Log P: 2.704235
• Molar Refractivity: 122.0608 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: 2.51
• LOG S: -4.12
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7