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

• ChemBase ID: 508930
• Molecular Formular: C30H36N2O3
• Molecular Mass: 472.61844
• Monoisotopic Mass: 472.27259302
• SMILES: N1(C(=O)c2occc2)CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O3/c33-30(29-12-6-18-34-29)32-15-5-10-27(22-32)23-35-28-11-4-9-26(20-28)21-31-16-13-25(14-17-31)19-24-7-2-1-3-8-24/h1-4,6-9,11-12,18,20,25,27H,5,10,13-17,19,21-23H2
• InChIKey: GXGXIULXBKRSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9902287
• LogD (pH = 7.4): 3.6236
• Log P: 5.143008
• Molar Refractivity: 139.9534 cm^3
• Polarizability: 53.834644 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: -5.89
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 8