3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide

• ChemBase ID: 351141
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@H]([C@H](CNC(=O)c2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C22H23N3O4/c23-12-15-4-3-6-17(10-15)22(29)24-13-18-8-9-25(14-20(18)27)21(28)11-16-5-1-2-7-19(16)26/h1-7,10,18,20,26-27H,8-9,11,13-14H2,(H,24,29)/t18-,20+/m0/s1
• InChIKey: PJOYZGLWNSTHCQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide
• Synonyms: 3-cyano-N-({(3S*,4S*)-3-hydroxy-1-[(2-hydroxyphenyl)acetyl]piperidin-4-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2861
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1153163
• LogD (pH = 7.4): 1.1098121
• Log P: 1.1153872
• Molar Refractivity: 108.2605 cm^3
• Polarizability: 41.039608 Å^3
• Polar Surface Area: 113.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.46
• LOG S: -2.15
• Polar Surface Area: 113.66 Å^2
• Rotatable Bonds: 5