3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 429375
• Molecular Formular: C30H36N2O3
• Molecular Mass: 472.61844
• Monoisotopic Mass: 472.27259302
• SMILES: C(=O)(N1CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1)c1cocc1
• Canonical SMILES: O=C(c1cocc1)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O3/c33-30(28-13-17-34-23-28)32-14-5-9-27(21-32)22-35-29-10-4-8-26(19-29)20-31-15-11-25(12-16-31)18-24-6-2-1-3-7-24/h1-4,6-8,10,13,17,19,23,25,27H,5,9,11-12,14-16,18,20-22H2
• InChIKey: CZHWVYADARKFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}-1-(furan-3-carbonyl)piperidine
• IUPAC Traditional name: 3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}-1-(furan-3-carbonyl)piperidine
• Synonyms: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(3-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0702274
• LogD (pH = 7.4): 3.703599
• Log P: 5.223007
• Molar Refractivity: 140.0759 cm^3
• Polarizability: 53.831127 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.29
• LOG S: -5.38
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 8