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

• ChemBase ID: 842295
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-12-10-19(11-13-27)23(29)26-20-8-9-22(24-15-20)30-21-6-4-3-5-7-21/h3-9,14-15,17,19H,2,10-13,16H2,1H3,(H,26,29)
• InChIKey: PRHOKZORGFZPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5868816
• LogD (pH = 7.4): 2.3541899
• Log P: 3.0837953
• Molar Refractivity: 129.3093 cm^3
• Polarizability: 44.64741 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -4.84
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6