1-(4-benzylpiperidin-1-yl)-3-[1-(furan-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 367874
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(c1cocc1)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C25H32N2O3/c28-24(26-13-10-22(11-14-26)18-21-4-2-1-3-5-21)7-6-20-8-15-27(16-9-20)25(29)23-12-17-30-19-23/h1-5,12,17,19-20,22H,6-11,13-16,18H2
• InChIKey: PHPSAOMBRWVLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(furan-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(furan-3-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 4-benzyl-1-{3-[1-(3-furoyl)-4-piperidinyl]propanoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4739313
• LogD (pH = 7.4): 3.473932
• Log P: 3.473932
• Molar Refractivity: 118.0034 cm^3
• Polarizability: 45.07932 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.79
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6