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

• ChemBase ID: 560654
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-3-29-18(2)19(15-26-29)17-28-14-8-7-11-22(28)24(30)27-20-12-13-23(25-16-20)31-21-9-5-4-6-10-21/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,27,30)
• InChIKey: RDOGDCWLHPYONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5053546
• LogD (pH = 7.4): 3.6677918
• Log P: 3.750552
• Molar Refractivity: 134.049 cm^3
• Polarizability: 46.41019 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: 4.42
• LOG S: -5.05
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6