1-[(2R)-2-aminopropanoyl]-N-[3-(3-chlorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 331019
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: N1(C(=O)[C@H](N)C)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](N)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-14(23)21(27)25-10-8-15(9-11-25)20(26)24-19-7-3-5-17(13-19)16-4-2-6-18(22)12-16/h2-7,12-15H,8-11,23H2,1H3,(H,24,26)/t14-/m1/s1
• InChIKey: VHHPYMBOADIHAS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-aminopropanoyl]-N-[3-(3-chlorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2R)-2-aminopropanoyl]-N-[3-(3-chlorophenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-D-alanyl-N-(3'-chlorobiphenyl-3-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1702439
• LogD (pH = 7.4): 1.7998098
• Log P: 2.8203807
• Molar Refractivity: 108.7131 cm^3
• Polarizability: 42.9116 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.58
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4