1-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase ID: 516041
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: N1(C(=O)c2occc2)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c32-29(28-9-5-19-33-28)31-16-4-6-24(21-31)22-34-27-12-10-23(11-13-27)20-30-17-14-26(15-18-30)25-7-2-1-3-8-25/h1-3,5,7-13,19,24,26H,4,6,14-18,20-22H2
• InChIKey: CGAKWVWNTOWMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC Traditional name: 1-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• Synonyms: 1-(2-furoyl)-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5012995
• LogD (pH = 7.4): 3.0981908
• Log P: 4.6984396
• Molar Refractivity: 135.3524 cm^3
• Polarizability: 51.989933 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.76
• LOG S: -6.06
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7