N-[4-(pyridin-3-yloxy)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide

• ChemBase ID: 705354
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cscc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H23N3O2S/c26-22(21-5-1-2-12-25(21)15-17-10-13-28-16-17)24-18-6-8-19(9-7-18)27-20-4-3-11-23-14-20/h3-4,6-11,13-14,16,21H,1-2,5,12,15H2,(H,24,26)
• InChIKey: AJQVVIONEDGXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-3-yloxy)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(pyridin-3-yloxy)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide
• Synonyms: N-[4-(3-pyridinyloxy)phenyl]-1-(3-thienylmethyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.690825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1905584
• LogD (pH = 7.4): 3.734073
• Log P: 3.952307
• Molar Refractivity: 112.0396 cm^3
• Polarizability: 42.881466 Å^3
• Polar Surface Area: 54.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -4.06
• Polar Surface Area: 54.46 Å^2