2-methyl-4-(4-{[3-(phenylamino)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase ID: 347061
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: C(#Cc1ccc(CN2CC(Nc3ccccc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccccc1)(O)C
• InChI: InChI=1S/C23H28N2O/c1-23(2,26)15-14-19-10-12-20(13-11-19)17-25-16-6-9-22(18-25)24-21-7-4-3-5-8-21/h3-5,7-8,10-13,22,24,26H,6,9,16-18H2,1-2H3
• InChIKey: NOJBIISFYFASAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(phenylamino)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(phenylamino)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• Synonyms: 4-{4-[(3-anilino-1-piperidinyl)methyl]phenyl}-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.959193
• LogD (pH = 7.4): 2.627926
• Log P: 4.058352
• Molar Refractivity: 107.5995 cm^3
• Polarizability: 41.675076 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.7
• LOG S: -5.43
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6