N-(6-phenoxypyridin-3-yl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 314974
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC1)CCCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(19-10-16-27(17-11-19)13-5-15-28-14-4-12-25-28)26-20-8-9-22(24-18-20)30-21-6-2-1-3-7-21/h1-4,6-9,12,14,18-19H,5,10-11,13,15-17H2,(H,26,29)
• InChIKey: VORBEWJQQFFKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44516143
• LogD (pH = 7.4): 1.012111
• Log P: 2.8641949
• Molar Refractivity: 128.9025 cm^3
• Polarizability: 44.651585 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8