(2S)-2-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}-3-phenylpropanamide

• ChemBase ID: 320932
• Molecular Formular: C26H30N4O3S
• Molecular Mass: 478.6064
• Monoisotopic Mass: 478.20386184
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)cc1)c1ccccc1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H30N4O3S/c27-26(31)25(19-20-7-3-1-4-8-20)28-21-15-17-30(18-16-21)23-13-11-22(12-14-23)29-34(32,33)24-9-5-2-6-10-24/h1-14,21,25,28-29H,15-19H2,(H2,27,31)/t25-/m0/s1
• InChIKey: RZEAKCNCRYSNJJ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}-3-phenylpropanamide
• Synonyms: N-(1-{4-[(phenylsulfonyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.199032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18674906
• LogD (pH = 7.4): 1.812856
• Log P: 2.424167
• Molar Refractivity: 134.4949 cm^3
• Polarizability: 52.657436 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3
• Log P: 2.81
• LOG S: -3.13