1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-2-carboxamide

• ChemBase ID: 866257
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: C(=O)(C1N(CC)CCCC1)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-2-23-14-7-6-13-20(23)21(24)22-16-17-9-8-12-19(15-17)18-10-4-3-5-11-18/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3,(H,22,24)
• InChIKey: XFUGBCSXSXBGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-2-carboxamide
• Synonyms: N-(biphenyl-3-ylmethyl)-1-ethylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.782453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.38933
• LogD (pH = 7.4): 3.1555727
• Log P: 3.875715
• Molar Refractivity: 99.1763 cm^3
• Polarizability: 39.94922 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -4.76
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5