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

• ChemBase ID: 596048
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-9-10-24(30-20)18-26-25(29)22-8-5-14-28(19-22)23-12-16-27(17-13-23)15-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,26,29)
• InChIKey: FHOYVOMGUMPNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5467541
• LogD (pH = 7.4): -0.14439121
• Log P: 2.8601425
• Molar Refractivity: 121.9068 cm^3
• Polarizability: 47.06564 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.932954

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.22
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7