5-phenyl-N-[4-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)phenyl]pentanamide

• ChemBase ID: 752911
• Molecular Formular: C28H41N3O2
• Molecular Mass: 451.64404
• Monoisotopic Mass: 451.31987757
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCCOC(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCOC(C)C)CCCCc1ccccc1
• InChI: InChI=1S/C28H41N3O2/c1-23(2)33-22-8-19-29-25-17-20-31(21-18-25)27-15-13-26(14-16-27)30-28(32)12-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,13-16,23,25,29H,6-8,11-12,17-22H2,1-2H3,(H,30,32)
• InChIKey: ICYJCWDBLATZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[4-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)phenyl]pentanamide
• IUPAC Traditional name: N-(4-{4-[(3-isopropoxypropyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: N-(4-{4-[(3-isopropoxypropyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.679782
• LogD (pH = 7.4): 2.1424298
• Log P: 4.9171715
• Molar Refractivity: 139.1072 cm^3
• Polarizability: 53.162144 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.96
• LOG S: -7.11
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 12