N-(4-methoxy-3-propanamidophenyl)-3-phenylpiperidine-1-carboxamide

• ChemBase ID: 640874
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CC(c2ccccc2)CCC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-21(26)24-19-14-18(11-12-20(19)28-2)23-22(27)25-13-7-10-17(15-25)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17H,3,7,10,13,15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: RJOMYHCHIHNWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-3-propanamidophenyl)-3-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methoxy-3-propanamidophenyl)-3-phenylpiperidine-1-carboxamide
• Synonyms: N-[4-methoxy-3-(propionylamino)phenyl]-3-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3131275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4544806
• LogD (pH = 7.4): 3.4544756
• Log P: 3.4544806
• Molar Refractivity: 112.0528 cm^3
• Polarizability: 41.811947 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.75
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5