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

• ChemBase ID: 740907
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1cccn1)COc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-24(19-31-23-5-2-1-3-6-23)27-21-7-9-22(10-8-21)28-16-11-20(12-17-28)25-14-18-29-15-4-13-26-29/h1-10,13,15,20,25H,11-12,14,16-19H2,(H,27,30)
• InChIKey: JCFJWTGLPGULIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50449556
• LogD (pH = 7.4): 0.33753073
• Log P: 2.7092428
• Molar Refractivity: 134.4605 cm^3
• Polarizability: 46.628784 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -5.17
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9