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

• ChemBase ID: 700622
• Molecular Formular: C26H29FN4O3S
• Molecular Mass: 496.5968632
• Monoisotopic Mass: 496.19444003
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O3S/c27-20-9-11-24(12-10-20)35(33,34)30-22-7-4-8-23(18-22)31-15-13-21(14-16-31)29-25(26(28)32)17-19-5-2-1-3-6-19/h1-12,18,21,25,29-30H,13-17H2,(H2,28,32)/t25-/m0/s1
• InChIKey: SQGIZZIRNDPVJA-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 7.877783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4133199
• LogD (pH = 7.4): 1.9928602
• Log P: 2.3409193
• Molar Refractivity: 134.7113 cm^3
• Polarizability: 52.322803 Å^3
• Polar Surface Area: 104.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3
• Log P: 3.26
• LOG S: -3.46
• Polar Surface Area: 104.53 Å^2