1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 824900
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(CN2CCC(C(=O)Nc3ccc(Oc4cnccc4)cc3)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)O
• InChI: InChI=1S/C25H27N3O4/c1-31-24-6-2-5-23(29)22(24)17-28-14-11-18(12-15-28)25(30)27-19-7-9-20(10-8-19)32-21-4-3-13-26-16-21/h2-10,13,16,18,29H,11-12,14-15,17H2,1H3,(H,27,30)
• InChIKey: NXMYXAJGGWJESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-hydroxy-6-methoxybenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.19221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.124162555
• LogD (pH = 7.4): 1.807779
• Log P: 2.4575973
• Molar Refractivity: 123.7879 cm^3
• Polarizability: 47.354767 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.99
• LOG S: -3.96
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6