N-(6-phenoxypyridin-3-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 418807
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cscc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c26-22(18-8-11-25(12-9-18)15-17-10-13-28-16-17)24-19-6-7-21(23-14-19)27-20-4-2-1-3-5-20/h1-7,10,13-14,16,18H,8-9,11-12,15H2,(H,24,26)
• InChIKey: HBKLUWUETIQKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-(3-thienylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1586524
• LogD (pH = 7.4): 2.8992298
• Log P: 4.0795693
• Molar Refractivity: 112.7631 cm^3
• Polarizability: 42.88609 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6