N-(6-phenoxypyridin-3-yl)-1-propylpiperidine-2-carboxamide

• ChemBase ID: 648400
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(C1N(CCC)CCCC1)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: CCCN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-13-23-14-7-6-10-18(23)20(24)22-16-11-12-19(21-15-16)25-17-8-4-3-5-9-17/h3-5,8-9,11-12,15,18H,2,6-7,10,13-14H2,1H3,(H,22,24)
• InChIKey: PREMIGFXQTXXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-propylpiperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-propylpiperidine-2-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-propyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.834661
• LogD (pH = 7.4): 3.5089197
• Log P: 3.9211798
• Molar Refractivity: 99.9073 cm^3
• Polarizability: 38.331623 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: 4.89
• LOG S: -4.11
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4