1-acetyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 642642
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C)CC(C(=O)NCCc2c(Oc3ccccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-17(25)24-15-7-9-19(16-24)22(26)23-14-13-18-8-5-6-12-21(18)27-20-10-3-2-4-11-20/h2-6,8,10-12,19H,7,9,13-16H2,1H3,(H,23,26)
• InChIKey: ZMSKZDAZPHKPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(2-phenoxyphenyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-[2-(2-phenoxyphenyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5762367
• LogD (pH = 7.4): 2.576237
• Log P: 2.576237
• Molar Refractivity: 104.8145 cm^3
• Polarizability: 40.75688 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6