N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase ID: 792278
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCC1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)COc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c31-27(21-32-26-9-5-2-6-10-26)29-24-11-13-25(14-12-24)30-19-16-23(17-20-30)28-18-15-22-7-3-1-4-8-22/h2,5-7,9-14,23,28H,1,3-4,8,15-21H2,(H,29,31)
• InChIKey: SRMVPQQNCJNMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• Synonyms: N-[4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.791305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3153265
• LogD (pH = 7.4): 1.697137
• Log P: 4.5549808
• Molar Refractivity: 132.7411 cm^3
• Polarizability: 50.40632 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.89
• LOG S: -6.4
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9