N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase ID: 497808
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c23-21(27)18-7-4-8-19(15-18)24-22(28)25-13-11-17(12-14-25)20(26)10-9-16-5-2-1-3-6-16/h1-8,15,17,20,26H,9-14H2,(H2,23,27)(H,24,28)
• InChIKey: JHGMTTZFKGZQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoylphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)phenyl]-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.471533
• LogD (pH = 7.4): 2.4715326
• Log P: 2.4715335
• Molar Refractivity: 110.6506 cm^3
• Polarizability: 41.475468 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.02
• LOG S: -3.71
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6