(2R)-2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]propanoic acid

• ChemBase ID: 851801
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(C1(CCN(CC1)Cc1ccccc1)c1ccccc1)N[C@@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@H](NC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-17(20(25)26)23-21(27)22(19-10-6-3-7-11-19)12-14-24(15-13-22)16-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,23,27)(H,25,26)/t17-/m1/s1
• InChIKey: POCQTWRWZKAFOR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]propanoic acid
• Synonyms: N-[(1-benzyl-4-phenyl-4-piperidinyl)carbonyl]-D-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7716377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40451452
• LogD (pH = 7.4): 0.40405267
• Log P: 0.40886408
• Molar Refractivity: 104.876 cm^3
• Polarizability: 40.849525 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.89
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6