2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase ID: 467462
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cscc1)COc1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c28-24(17-29-23-4-2-1-3-5-23)26-21-6-8-22(9-7-21)27-13-10-20(11-14-27)25-16-19-12-15-30-18-19/h1-9,12,15,18,20,25H,10-11,13-14,16-17H2,(H,26,28)
• InChIKey: AQYGUFOPIWFLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC Traditional name: 2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• Synonyms: 2-phenoxy-N-(4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8190764
• LogD (pH = 7.4): 1.9838513
• Log P: 3.984577
• Molar Refractivity: 123.1865 cm^3
• Polarizability: 46.7053 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -5.72
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8