(3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 641878
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)Nc2cc(c3ccc(cc3)C)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c1-17-8-10-18(11-9-17)19-6-5-7-20(14-19)24-23(28)26-15-21(22(27)16-26)25-12-3-2-4-13-25/h5-11,14,21-22,27H,2-4,12-13,15-16H2,1H3,(H,24,28)/t21-,22-/m0/s1
• InChIKey: PWPFQMXBXAYPTE-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-hydroxy-N-(4'-methylbiphenyl-3-yl)-4-piperidin-1-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88195914
• LogD (pH = 7.4): 2.6528869
• Log P: 3.6123273
• Molar Refractivity: 113.3933 cm^3
• Polarizability: 44.498997 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.58
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3