(2S)-3-phenyl-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanamide

• ChemBase ID: 700117
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(cc1)CN1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c23-21(26)20(15-17-7-3-1-4-8-17)24-22(27)19-11-9-18(10-12-19)16-25-13-5-2-6-14-25/h1,3-4,7-12,20H,2,5-6,13-16H2,(H2,23,26)(H,24,27)/t20-/m0/s1
• InChIKey: VFZAHCAAKLOBJX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanamide
• Synonyms: N-[4-(1-piperidinylmethyl)benzoyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43788075
• LogD (pH = 7.4): 1.1795301
• Log P: 2.7354565
• Molar Refractivity: 107.7375 cm^3
• Polarizability: 41.33254 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7