2-phenoxy-N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase ID: 702742
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)COc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(22-36-28-8-2-1-3-9-28)32-25-10-12-26(13-11-25)33-18-14-24(15-19-33)30-21-23-6-4-7-27(20-23)34-17-5-16-31-34/h1-13,16-17,20,24,30H,14-15,18-19,21-22H2,(H,32,35)
• InChIKey: HPXFKOFYSQZJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC Traditional name: 2-phenoxy-N-{4-[4-({[3-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• Synonyms: 2-phenoxy-N-[4-(4-{[3-(1H-pyrazol-1-yl)benzyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2
• Log P: 4.28
• LOG S: -6.98
• Polar Surface Area: 71.42 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.789674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0734954
• LogD (pH = 7.4): 1.883284
• Log P: 4.289953
• Molar Refractivity: 144.4424 cm^3
• Polarizability: 55.15533 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9