1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 752577
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-2-28-17-18(14-25-28)16-27-13-7-6-10-21(27)23(29)26-19-11-12-22(24-15-19)30-20-8-4-3-5-9-20/h3-5,8-9,11-12,14-15,17,21H,2,6-7,10,13,16H2,1H3,(H,26,29)
• InChIKey: LRCAOTPILDNMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5190358
• LogD (pH = 7.4): 3.5004883
• Log P: 3.5509906
• Molar Refractivity: 128.8993 cm^3
• Polarizability: 44.6473 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: 4.2
• LOG S: -4.57
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6