1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 596845
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c(n(nc1C)CC)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-4-30-19(3)22(18(2)28-30)17-29-15-9-8-12-23(29)25(31)27-20-13-14-24(26-16-20)32-21-10-6-5-7-11-21/h5-7,10-11,13-14,16,23H,4,8-9,12,15,17H2,1-3H3,(H,27,31)
• InChIKey: ADUHIEKGXZCMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.445402
• LogD (pH = 7.4): 3.7567968
• Log P: 3.881922
• Molar Refractivity: 138.6405 cm^3
• Polarizability: 48.171745 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: 4.63
• LOG S: -5.31
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6