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

• ChemBase ID: 649842
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccc(cc1)CN1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-21(23-20(22(26)27)15-17-7-3-1-4-8-17)19-11-9-18(10-12-19)16-24-13-5-2-6-14-24/h1,3-4,7-12,20H,2,5-6,13-16H2,(H,23,25)(H,26,27)/t20-/m0/s1
• InChIKey: NLOMYHUTSWCYFE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.450905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8089458
• LogD (pH = 7.4): 0.8021179
• Log P: 0.810854
• Molar Refractivity: 105.9153 cm^3
• Polarizability: 40.630177 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.33
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7