N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 681457
• Molecular Formular: C29H41N3O2
• Molecular Mass: 463.65474
• Monoisotopic Mass: 463.31987757
• SMILES: N1(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C29H41N3O2/c1-34-23-25-11-7-19-32(22-25)28-17-20-31(21-18-28)27-15-13-26(14-16-27)30-29(33)12-6-5-10-24-8-3-2-4-9-24/h2-4,8-9,13-16,25,28H,5-7,10-12,17-23H2,1H3,(H,30,33)
• InChIKey: CZYQNJHKAYSGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC Traditional name: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: N-{4-[3-(methoxymethyl)-1,4'-bipiperidin-1'-yl]phenyl}-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5095589
• LogD (pH = 7.4): 2.3794153
• Log P: 4.9771957
• Molar Refractivity: 142.5203 cm^3
• Polarizability: 54.271847 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -7.21
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9