N-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-2-phenoxyacetamide

• ChemBase ID: 689810
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c30-26(20-31-25-9-5-2-6-10-25)28-23-11-13-24(14-12-23)29-17-15-22(16-18-29)27-19-21-7-3-1-4-8-21/h1-14,22,27H,15-20H2,(H,28,30)
• InChIKey: HKACQKIXHNDXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• Synonyms: N-{4-[4-(benzylamino)-1-piperidinyl]phenyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99714416
• LogD (pH = 7.4): 1.9022158
• Log P: 4.204135
• Molar Refractivity: 126.0807 cm^3
• Polarizability: 48.08174 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.22
• LOG S: -5.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8