5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide

• ChemBase ID: 686419
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCc2ccncc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c33-28(9-5-4-8-23-6-2-1-3-7-23)31-26-10-12-27(13-11-26)32-20-16-25(17-21-32)30-22-24-14-18-29-19-15-24/h1-3,6-7,10-15,18-19,25,30H,4-5,8-9,16-17,20-22H2,(H,31,33)
• InChIKey: PBKBDNDDXPMCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide
• IUPAC Traditional name: 5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide
• Synonyms: 5-phenyl-N-(4-{4-[(4-pyridinylmethyl)amino]-1-piperidinyl}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4723251
• LogD (pH = 7.4): 2.643391
• Log P: 4.6376047
• Molar Refractivity: 136.4866 cm^3
• Polarizability: 51.966496 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.21
• LOG S: -6.67
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10