N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 394886
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1)O
• InChI: InChI=1S/C26H37N3O2/c1-2-25(30)20-27-22-16-18-29(19-17-22)24-14-12-23(13-15-24)28-26(31)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,22,25,27,30H,2,6-7,10-11,16-20H2,1H3,(H,28,31)
• InChIKey: RYEJMYRETONZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC Traditional name: N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: N-(4-{4-[(2-hydroxybutyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1557175
• LogD (pH = 7.4): 1.8757645
• Log P: 4.3797994
• Molar Refractivity: 129.266 cm^3
• Polarizability: 49.398064 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.05
• LOG S: -5.87
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 10