N-benzyl-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 426850
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c32-27(30-20-23-5-2-1-3-6-23)19-22-8-10-25(11-9-22)31-16-12-24(13-17-31)29-15-18-33-26-7-4-14-28-21-26/h1-11,14,21,24,29H,12-13,15-20H2,(H,30,32)
• InChIKey: PSZBPNYNBDAPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-benzyl-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-benzyl-2-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31499934
• LogD (pH = 7.4): 0.8369455
• Log P: 2.9303799
• Molar Refractivity: 131.6774 cm^3
• Polarizability: 50.86666 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -5.24
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10