1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 470231
• Molecular Formular: C28H38N2O2
• Molecular Mass: 434.61352
• Monoisotopic Mass: 434.29332847
• SMILES: N1(C(=O)CC)CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H38N2O2/c1-2-28(31)30-15-7-11-26(21-30)22-32-27-12-6-10-25(19-27)20-29-16-13-24(14-17-29)18-23-8-4-3-5-9-23/h3-6,8-10,12,19,24,26H,2,7,11,13-18,20-22H2,1H3
• InChIKey: KZGAZXQKRLQHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)propan-1-one
• Synonyms: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-propionylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7763432
• LogD (pH = 7.4): 3.409715
• Log P: 4.929123
• Molar Refractivity: 131.5189 cm^3
• Polarizability: 51.29279 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -5.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7